ChemSpider 2D Image | (Z)-4-(1-(4-Hydroxyphenyl)-2-phenyl-1-butenyl)phenyl bis(2-chloroethyl)carbamate | C27H27Cl2NO3

(Z)-4-(1-(4-Hydroxyphenyl)-2-phenyl-1-butenyl)phenyl bis(2-chloroethyl)carbamate

  • Molecular FormulaC27H27Cl2NO3
  • Average mass484.414 Da
  • Monoisotopic mass483.136810 Da
  • ChemSpider ID2300195
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-4-(1-(4-Hydroxyphenyl)-2-phenyl-1-butenyl)phenyl bis(2-chloroethyl)carbamate
4-[(1Z)-1-(4-Hydroxyphenyl)-2-phenyl-1-buten-1-yl]phenyl bis(2-chloroethyl)carbamate [ACD/IUPAC Name]
4-[(1Z)-1-(4-Hydroxyphenyl)-2-phenyl-1-buten-1-yl]phenyl-bis(2-chlorethyl)carbamat [German] [ACD/IUPAC Name]
Bis(2-chloroéthyl)carbamate de 4-[(1Z)-1-(4-hydroxyphényl)-2-phényl-1-butén-1-yl]phényle [French] [ACD/IUPAC Name]
Carbamic acid, bis(2-chloroethyl)-, 4-(1-(4-hydroxyphenyl)-2-phenyl-1-butenyl)phenyl ester, (Z)-
Carbamic acid, N,N-bis(2-chloroethyl)-, 4-[(1Z)-1-(4-hydroxyphenyl)-2-phenyl-1-buten-1-yl]phenyl ester [ACD/Index Name]
1-(4-(N,N-Bis-2-chloroethylcarbamoyloxy)phenyl)-1-(4-hydroxyphenyl)-2-phenylbut-1-ene
143134-33-2 [RN]
1-Bccoph
Carbamic acid,bis(2-chloroethyl)-, 4-[1-(4-hydroxyphenyl)-2-phenyl-1-butenyl]phenyl ester,(Z)- (9CI)

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 592.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 312.0±30.1 °C
Index of Refraction: 1.608
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.02
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 88960.03
ACD/KOC (pH 5.5): 121397.81
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88834.31
ACD/KOC (pH 7.4): 121226.26
Polar Surface Area: 50 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 391.1±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) =  7.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-014  (Modified Grain method)
    Subcooled liquid VP: 1.05E-011 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):  0.002826
       log Kow used: 7.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0047317 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.308E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.12  (KowWin est)
  Log Kaw used:  -12.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6176
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8140  (months      )
   Biowin4 (Primary Survey Model) :   3.1858  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3518
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0845
 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):  1.4E-009 Pa (1.05E-011 mm Hg)
  Log Koa (Koawin est  ): 19.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+003 
       Octanol/air (Koa) model:  2.31E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.2146 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.843 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1965.599854 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      0.840 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.232E+006
      Log Koc:  6.916 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.820E-011  L/mol-sec
  Kb Half-Life at pH 8: 3.220E+008  years  
  Kb Half-Life at pH 7: 3.220E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.641 (BCF = 4.375e+004)
       log Kow used: 7.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.757E+011  hours   (1.565E+010 days)
    Half-Life from Model Lake : 4.098E+012  hours   (1.708E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.000129        0.0139       1000       
   Water     1.5             1.44e+003    1000       
   Soil      31.7            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.72e+003 hr




                    

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