CAS No.38613-77-3,Tetrakis(2,4-di-tert-butylphenyl)-1,1-biphenyl-4,4'-diylbisphosphonite Suppliers

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Basic Information

Molecular Structure:
CAS No.:	38613-77-3
Name:	Tetrakis(2,4-di-tert-butylphenyl)-1,1-biphenyl-4,4'-diylbisphosphonite
Article Data:	2

Formula:	C₆₈H₉₂O₄P₂
Molecular Weight:	1035.42
Synonyms:	4,4'-Biphenylenediphosphonous acidtetrakis(2,4-di-tert-butylphenyl) ester;Hostanox P-EPQ;Irgafos EPQ;P-EPQ;Phos 2;Sandostab EPQ;Tetrakis(2,4-di-tert-butylphenyl-4,4'-biphenylylene-diphosphonite);
EINECS:	254-037-4
Melting Point:	75-95 °C
Boiling Point:	854.2 °C at 760 mmHg
Flash Point:	597.4 °C
PSA:	119.42000
LogP:	19.99800

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Specification

The PEPQ is an organic compound with the formula C₆₈H₉₂O₄P₂. The systematic name of this chemical is tetrakis(2,4-di-tert-butylphenyl) biphenyl-4,4'-diylbis(phosphonite). With the CAS registry number 38613-77-3 and EINECS 254-037-4, it is also named as Phosphonous acid, (1,1'-biphenyl)-4,4'-diylbis-, tetrakis(2,4-bis(1,1-dimethylethyl)phenyl) ester. The other registry number 113041-61-5 and 144280-21-7. And the classification code is Reproductive Effect.

The other characteristics of PEPQ can be summarized as: (1)ACD/LogP: 27.00; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 27; (4)ACD/LogD (pH 7.4): 27; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 19; (12)Polar Surface Area: 64.1 Å²; (13)Flash Point: 597.4 °C; (14)Enthalpy of Vaporization: 119.88 kJ/mol; (15)Boiling Point: 854.2 °C at 760 mmHg; (16)Vapour Pressure: 2.22E-28 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:O(c1ccc(cc1C(C)(C)C)C(C)(C)C)P(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c3ccc(cc3)c6ccc(P(Oc4ccc(cc4C(C)(C)C)C(C)(C)C)Oc5ccc(cc5C(C)(C)C)C(C)(C)C)cc6
2. InChI:InChI=1/C68H92O4P2/c1-61(2,3)47-29-37-57(53(41-47)65(13,14)15)69-73(70-58-38-30-48(62(4,5)6)42-54(58)66(16,17)18)51-33-25-45(26-34-51)46-27-35-52(36-28-46)74(71-59-39-31-49(63(7,8)9)43-55(59)67(19,20)21)72-60-40-32-50(64(10,11)12)44-56(60)68(22,23)24/h25-44H,1-24H3
3. InChIKey:BEIOEBMXPVYLRY-UHFFFAOYAI

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 10gm/kg (10000mg/kg)	LIVER: OTHER CHANGES KIDNEY, URETER, AND BLADDER: OTHER CHANGES ENDOCRINE: OTHER CHANGES	Khigiena i Zdraveopazvane. Hygiene and Sanitation. Vol. 28(5), Pg. 64, 1985.
rat	LD50	oral	> 10gm/kg (10000mg/kg)	LIVER: OTHER CHANGES KIDNEY, URETER, AND BLADDER: OTHER CHANGES ENDOCRINE: OTHER CHANGES	Khigiena i Zdraveopazvane. Hygiene and Sanitation. Vol. 28(5), Pg. 64, 1985.