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ChemSpider 2D Image | Di-2-biphenylyl phenyl phosphate | C30H23O4P

Di-2-biphenylyl phenyl phosphate

  • Molecular FormulaC30H23O4P
  • Average mass478.475 Da
  • Monoisotopic mass478.133392 Da
  • ChemSpider ID62231

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bis((1,1'-biphenyl)-2-yl) phenyl phosphate
Di-2-biphenylyl phenyl phosphate [ACD/IUPAC Name]
Di-2-biphenylyl-phenylphosphat [German] [ACD/IUPAC Name]
Phosphate de di-2-biphénylyle et de phényle [French] [ACD/IUPAC Name]
Phosphoric acid, bis((1,1'-biphenyl)-2-yl) phenyl ester
Phosphoric acid, bis(2-biphenylyl) phenyl ester
Phosphoric acid, di[1,1'-biphenyl]-2-yl phenyl ester [ACD/Index Name]
2-Biphenylyl phenyl phosphate ((C12H90)2(PhO)PO)
597-79-5 [RN]
Bis(2-biphenylyl) phenyl phosphate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 589.2±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 322.9±47.4 °C
Index of Refraction: 1.622
Molar Refractivity: 136.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 100752.28
ACD/KOC (pH 5.5): 132711.66
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 100752.28
ACD/KOC (pH 7.4): 132711.66
Polar Surface Area: 55 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 388.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.231e-005
       log Kow used: 8.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.754e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.23  (KowWin est)
  Log Kaw used:  -8.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2180
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3676
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1773
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 16.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  4.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5526 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.787E+006
      Log Koc:  6.891 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.347 (BCF = 222.2)
       log Kow used: 8.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.45E+006  hours   (2.271E+005 days)
    Half-Life from Model Lake : 5.945E+007  hours   (2.477E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00797         16.5         1000       
   Water     1.61            900          1000       
   Soil      39.7            1.8e+003     1000       
   Sediment  58.7            8.1e+003     0          
     Persistence Time: 4.04e+003 hr

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