ChemSpider 2D Image | Bis(3-chlorobenzyl)cyanamide | C15H12Cl2N2

Bis(3-chlorobenzyl)cyanamide

  • Molecular FormulaC15H12Cl2N2
  • Average mass291.175 Da
  • Monoisotopic mass290.037750 Da
  • ChemSpider ID3807509

More details:

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

Bis(3-chlorbenzyl)cyanamid [German] [ACD/IUPAC Name]
Bis(3-chlorobenzyl)cyanamide [ACD/IUPAC Name]
Bis(3-chlorobenzyl)cyanamide [French] [ACD/IUPAC Name]
Cyanamide, N,N-bis[(3-chlorophenyl)methyl]- [ACD/Index Name]
866048-83-1 [RN]
bis[(3-chlorophenyl)methyl](cyano)amine
MFCD05256141 [MDL number]
N,N-bis(3-chlorobenzyl)cyanamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 484.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 247.0±27.3 °C
    Index of Refraction: 1.617
    Molar Refractivity: 78.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 974.23
    ACD/KOC (pH 5.5): 4796.06
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 974.23
    ACD/KOC (pH 7.4): 4796.06
    Polar Surface Area: 27 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 224.0±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-007  (Modified Grain method)
    Subcooled liquid VP: 8E-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):  1.732
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0441 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -4.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2441
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1425  (months      )
   Biowin4 (Primary Survey Model) :   3.0970  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1874
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7466
 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):  0.00107 Pa (8E-006 mm Hg)
  Log Koa (Koawin est  ): 9.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00281 
       Octanol/air (Koa) model:  0.000389 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0922 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.0302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1890 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.306 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.373E+004
      Log Koc:  4.528 

 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 = 2.818 (BCF = 657.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1745  hours   (72.72 days)
    Half-Life from Model Lake : 1.918E+004  hours   (799.3 days)

 Removal In Wastewater Treatment:
    Total removal:              59.67  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.205           10.6         1000       
   Water     11              1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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