ChemSpider 2D Image | Benzilylcholine mustard | C19H22ClNO3

Benzilylcholine mustard

  • Molecular FormulaC19H22ClNO3
  • Average mass347.836 Da
  • Monoisotopic mass347.128815 Da
  • ChemSpider ID4955866

More details:






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

2-[(2-Chlorethyl)(methyl)amino]ethyl-hydroxy(diphenyl)acetat [German] [ACD/IUPAC Name]
2-[(2-Chloroethyl)(methyl)amino]ethyl hydroxy(diphenyl)acetate [ACD/IUPAC Name]
Benzeneacetic acid, α-hydroxy-α-phenyl-, 2-((2-chloroethyl)methylamino)ethyl ester
Benzeneacetic acid, α-hydroxy-α-phenyl-, 2-[(2-chloroethyl)methylamino]ethyl ester [ACD/Index Name]
Benzilylcholine mustard [Wiki]
Hydroxy(diphényl)acétate de 2-[(2-chloroéthyl)(méthyl)amino]éthyle [French] [ACD/IUPAC Name]
2((2-Chloroethyl)methylamino)ethylbenzylate
5746-42-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 200.1±24.0 °C
Index of Refraction: 1.572
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 11.18
ACD/KOC (pH 5.5): 81.04
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 195.87
ACD/KOC (pH 7.4): 1420.39
Polar Surface Area: 50 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 288.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-010  (Modified Grain method)
    Subcooled liquid VP: 9.79E-009 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):  351.3
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.39 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Benzyl Alcohols
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.456E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -8.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5117
   Biowin2 (Non-Linear Model)     :   0.4870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9746  (months      )
   Biowin4 (Primary Survey Model) :   3.0426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2852
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9094
 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):  1.31E-006 Pa (9.79E-009 mm Hg)
  Log Koa (Koawin est  ): 11.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3 
       Octanol/air (Koa) model:  0.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.8 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0820 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3827
      Log Koc:  3.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.552E-004  L/mol-sec
  Kb Half-Life at pH 8:      61.829  years  
  Kb Half-Life at pH 7:     618.289  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.344 (BCF = 22.1)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.989E+007  hours   (8.287E+005 days)
    Half-Life from Model Lake :  2.17E+008  hours   (9.041E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0271          9.84         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.33e+003 hr




                    

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