ChemSpider 2D Image | 4-[(2-Chloroethyl)(methyl)amino]-2-butyn-1-yl (3-chlorophenyl)carbamate | C14H16Cl2N2O2

4-[(2-Chloroethyl)(methyl)amino]-2-butyn-1-yl (3-chlorophenyl)carbamate

  • Molecular FormulaC14H16Cl2N2O2
  • Average mass315.195 Da
  • Monoisotopic mass314.058868 Da
  • ChemSpider ID115058

More details:

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

(3-Chlorophényl)carbamate de 4-[(2-chloroéthyl)(méthyl)amino]-2-butyn-1-yle [French] [ACD/IUPAC Name]
4-[(2-Chlorethyl)(methyl)amino]-2-butin-1-yl-(3-chlorphenyl)carbamat [German] [ACD/IUPAC Name]
4-[(2-Chloroethyl)(methyl)amino]-2-butyn-1-yl (3-chlorophenyl)carbamate [ACD/IUPAC Name]
4-[(2-chloroethyl)(methyl)amino]but-2-yn-1-yl (3-chlorophenyl)carbamate
Carbamic acid, N-(3-chlorophenyl)-, 4-[(2-chloroethyl)methylamino]-2-butyn-1-yl ester [ACD/Index Name]
(3-Chloro-phenyl)-carbamic acid 4-[(2-chloro-ethyl)-methyl-amino]-but-2-ynyl ester (BR 383)
123567-32-8 [RN]
123567-33-9 [RN]
4-((2-Chloroethyl)methylamino)-2-butynyl (3-chlorophenyl)carbamate
4-((2-Chloroethyl)methylamino)-2-butynyl N-(3-chlorophenyl)carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Br 383 [DBID]
BR-383 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 365.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 175.0±27.9 °C
Index of Refraction: 1.589
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 110.96
ACD/KOC (pH 5.5): 754.35
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 305.89
ACD/KOC (pH 7.4): 2079.56
Polar Surface Area: 42 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 241.8±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-005 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):  227
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.459E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -10.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1780
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8213  (months      )
   Biowin4 (Primary Survey Model) :   3.0327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1157
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0130
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 13.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.0060 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3635
      Log Koc:  3.561 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.693E+003  L/mol-sec
  Kb Half-Life at pH 8:       6.824  minutes
  Kb Half-Life at pH 7:       1.137  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.691 (BCF = 49.09)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+009  hours   (7.903E+007 days)
    Half-Life from Model Lake : 2.069E+010  hours   (8.622E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       3.02e-006       3.42         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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