ChemSpider 2D Image | 4-[(2-Bromoethyl)(methyl)amino]-2-butyn-1-yl (3-chlorophenyl)carbamate | C14H16BrClN2O2

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

  • Molecular FormulaC14H16BrClN2O2
  • Average mass359.646 Da
  • Monoisotopic mass358.008362 Da
  • ChemSpider ID115059

More details:

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

(3-Chlorophényl)carbamate de 4-[(2-bromoéthyl)(méthyl)amino]-2-butyn-1-yle [French] [ACD/IUPAC Name]
4-[(2-Bromethyl)(methyl)amino]-2-butin-1-yl-(3-chlorphenyl)carbamat [German] [ACD/IUPAC Name]
4-[(2-Bromoethyl)(methyl)amino]-2-butyn-1-yl (3-chlorophenyl)carbamate [ACD/IUPAC Name]
4-[(2-bromoethyl)(methyl)amino]but-2-yn-1-yl (3-chlorophenyl)carbamate
Carbamic acid, N-(3-chlorophenyl)-, 4-[(2-bromoethyl)methylamino]-2-butyn-1-yl ester [ACD/Index Name]
(3-Chloro-phenyl)-carbamic acid 4-[(2-bromo-ethyl)-methyl-amino]-but-2-ynyl ester (BR 384)
123567-34-0 [RN]
123567-35-1 [RN]
4-((2-Bromoethyl)methylamino)-2-butynyl (3-chlorophenyl)carbamate
4-((2-Bromoethyl)methylamino)-2-butynyl N-(3-chlorophenyl)carbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Br 384 [DBID]
BR-384 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 401.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.5±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 218.89
ACD/KOC (pH 5.5): 1342.50
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 443.66
ACD/KOC (pH 7.4): 2721.04
Polar Surface Area: 42 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 243.6±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-007  (Modified Grain method)
    Subcooled liquid VP: 6.95E-006 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):  103.1
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.069 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 :   1.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -11.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2220
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9252  (months      )
   Biowin4 (Primary Survey Model) :   3.1045  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1523
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6393
 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):  0.000927 Pa (6.95E-006 mm Hg)
  Log Koa (Koawin est  ): 14.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00324 
       Octanol/air (Koa) model:  52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.105 
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7597 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.694 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): 0.155 (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 = 1.760 (BCF = 57.53)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.203E+009  hours   (2.585E+008 days)
    Half-Life from Model Lake : 6.767E+010  hours   (2.82E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       1.02e-006       3.39         1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.395           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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