ChemSpider 2D Image | 2-{4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy}ethyl (2-chloroethyl)nitrosocarbamate | C27H27ClN2O4

2-{4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy}ethyl (2-chloroethyl)nitrosocarbamate

  • Molecular FormulaC27H27ClN2O4
  • Average mass478.967 Da
  • Monoisotopic mass478.165924 Da
  • ChemSpider ID2298475
  • Double-bond stereo - Double-bond stereo


More details:






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

(2-Chloroéthyl)nitrosocarbamate de 2-{4-[(1Z)-1,2-diphényl-1-butén-1-yl]phénoxy}éthyle [French] [ACD/IUPAC Name]
2-{4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy}ethyl (2-chloroethyl)nitrosocarbamate [ACD/IUPAC Name]
2-{4-[(1Z)-1,2-Diphenyl-1-buten-1-yl]phenoxy}ethyl-(2-chlorethyl)nitrosocarbamat [German] [ACD/IUPAC Name]
Carbamic acid, (2-chloroethyl)nitroso-, 2-(4-(1,2-diphenyl-1-butenyl)phenoxy)ethyl ester, (Z)-
Carbamic acid, N-(2-chloroethyl)-N-nitroso-, 2-[4-[(1Z)-1,2-diphenyl-1-buten-1-yl]phenoxy]ethyl ester [ACD/Index Name]
104691-77-2 [RN]
N-(2-Chloroethyl)-N-nitroso-2-(4-(1,2-diphenylbutenyl)phenoxy)ethyl carbamate
N-Nitroso-dbpe-carbamate
Tamoxifen nitrosocarbamate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.4±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 135.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.32
ACD/LogD (pH 5.5): 7.04
ACD/BCF (pH 5.5): 131989.58
ACD/KOC (pH 5.5): 161012.67
ACD/LogD (pH 7.4): 7.04
ACD/BCF (pH 7.4): 131989.58
ACD/KOC (pH 7.4): 161012.67
Polar Surface Area: 68 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 43.1±7.0 dyne/cm
Molar Volume: 412.7±7.0 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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-010 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):  0.0002411
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017444 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.947E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -11.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7962
   Biowin2 (Non-Linear Model)     :   0.5501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9534  (months      )
   Biowin4 (Primary Survey Model) :   3.1430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1540
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1502
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 19.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  5.33E+006 
   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 = 151.0705 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 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
   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    :  4.968E+007
      Log Koc:  7.696 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.536E-010  L/mol-sec
  Kb Half-Life at pH 8: 1.430E+008  years  
  Kb Half-Life at pH 7: 1.430E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.801 (BCF = 6320)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.073E+010  hours   (8.639E+008 days)
    Half-Life from Model Lake : 2.262E+011  hours   (9.425E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.000132        0.0139       1000       
   Water     1.41            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.75e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement