ChemSpider 2D Image | N,N'-Bis(3-chloropropyl)ethanediamide | C8H14Cl2N2O2

N,N'-Bis(3-chloropropyl)ethanediamide

  • Molecular FormulaC8H14Cl2N2O2
  • Average mass241.115 Da
  • Monoisotopic mass240.043228 Da
  • ChemSpider ID1284173

More details:






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

Ethanediamide, N1,N2-bis(3-chloropropyl)- [ACD/Index Name]
N,N'-Bis(3-chloropropyl)ethanediamide [ACD/IUPAC Name]
N,N'-Bis(3-chloropropyl)éthanediamide [French] [ACD/IUPAC Name]
N,N'-Bis(3-chlorpropyl)ethandiamid [German] [ACD/IUPAC Name]
42089-88-3 [RN]
ethanediamide, N,N'-bis(3-chloropropyl)-
MFCD02860058
N-(3-chloropropyl)-N'-(3-chloropropyl)ethane-1,2-diamide
N,N-bis(3-chloropropyl)ethanediamide
N,N'-bis(3-chloropropyl)oxamide
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    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: 1.486
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 2.09
    ACD/KOC (pH 5.5): 58.95
    ACD/LogD (pH 7.4): 0.72
    ACD/BCF (pH 7.4): 2.09
    ACD/KOC (pH 7.4): 58.95
    Polar Surface Area: 58 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 195.2±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) =  0.96
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  449.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.49E-009  (Modified Grain method)
        Subcooled liquid VP: 4.97E-007 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):  4038
           log Kow used: 0.96 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.1793e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.96E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.456E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.96  (KowWin est)
      Log Kaw used:  -8.917  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.877
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8303
       Biowin2 (Non-Linear Model)     :   0.7793
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2115  (months      )
       Biowin4 (Primary Survey Model) :   3.7095  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5467
       Biowin6 (MITI Non-Linear Model):   0.2035
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1730
     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):  6.63E-005 Pa (4.97E-007 mm Hg)
      Log Koa (Koawin est  ): 9.877
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0453 
           Octanol/air (Koa) model:  0.00185 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.621 
           Mackay model           :  0.784 
           Octanol/air (Koa) model:  0.129 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  22.1206 E-12 cm3/molecule-sec
          Half-Life =     0.484 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.802 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  35.28
          Log Koc:  1.548 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.96 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.071E+007  hours   (1.28E+006 days)
        Half-Life from Model Lake : 3.351E+008  hours   (1.396E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.88  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  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       0.00103         11.6         1000       
       Water     43.7            1.44e+003    1000       
       Soil      56.2            2.88e+003    1000       
       Sediment  0.0928          1.3e+004     0          
         Persistence Time: 1.28e+003 hr
    
    
    
    
                        

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