ChemSpider 2D Image | (2E)-1-Benzyl-3-(2-chloroethyl)-N-methyl-2-triazene-1-carboxamide | C11H15ClN4O

(2E)-1-Benzyl-3-(2-chloroethyl)-N-methyl-2-triazene-1-carboxamide

  • Molecular FormulaC11H15ClN4O
  • Average mass254.716 Da
  • Monoisotopic mass254.093445 Da
  • ChemSpider ID112223

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-Benzyl-3-(2-chlorethyl)-N-methyl-2-triazen-1-carboxamid [German] [ACD/IUPAC Name]
(2E)-1-Benzyl-3-(2-chloroethyl)-N-methyl-2-triazene-1-carboxamide [ACD/IUPAC Name]
(2E)-1-Benzyl-3-(2-chloroéthyl)-N-méthyl-2-triazène-1-carboxamide [French] [ACD/IUPAC Name]
2-Triazene-1-carboxamide, 3-(2-chloroethyl)-N-methyl-1-(phenylmethyl)-, (2E)- [ACD/Index Name]
1-(2-CHLOROETHYL)-3-BENZYL-3-(METHYLCARBAMOYL)TRIAZ-1-ENE
1-(2-chloroethyl)-3-benzyl-3-(methylcarbamoyl)triazene
137668-39-4 [RN]
2-Triazene-1-carboxamide, 3-(2-chloroethyl)-N-methyl-1-(phenylmethyl)- [ACD/Index Name]
Cbzm-1,3,3

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 69.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.26
ACD/KOC (pH 5.5): 677.41
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.26
ACD/KOC (pH 7.4): 677.40
Polar Surface Area: 57 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 211.9±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  9.526
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.202E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -9.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6430
   Biowin2 (Non-Linear Model)     :   0.3403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3845  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0401
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5275
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 13.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  6.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0049 E-12 cm3/molecule-sec
      Half-Life =     0.891 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  668
      Log Koc:  2.825 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.337 (BCF = 217.5)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+008  hours   (4.564E+006 days)
    Half-Life from Model Lake : 1.195E+009  hours   (4.979E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       6.62e-005       21.4         1000       
   Water     11              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  2.26            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement