ChemSpider 2D Image | MFCD00088686 | C8H14Cl2N2O2

MFCD00088686

  • Molecular FormulaC8H14Cl2N2O2
  • Average mass241.115 Da
  • Monoisotopic mass240.043228 Da
  • ChemSpider ID211206

More details:






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

31481-06-8 [RN]
MFCD00088686
N,N'-1,2-Ethandiylbis(3-chlorpropanamid) [German] [ACD/IUPAC Name]
N,N'-1,2-Ethanediylbis(3-chloropropanamide) [ACD/IUPAC Name]
N,N'-1,2-Éthanediylbis(3-chloropropanamide) [French] [ACD/IUPAC Name]
N,N'-BIS(3-CHLOROPROPIONYL)ETHYLENEDIAMINE
Propanamide, N,N'-1,2-ethanediylbis[3-chloro- [ACD/Index Name]
3-CHLORO-N-[2-(3-CHLOROPROPANAMIDO)ETHYL]PROPANAMIDE
https://mcule.com/MCULE-8167342089
N,N'-(Ethane-1,2-diyl)bis(3-chloropropanamide)

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

NSC49406 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 516.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.2±28.7 °C
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: -0.81
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.53
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.53
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) =  -0.24

 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):  2094
       log Kow used: -0.24 (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 :   3.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.438E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -9.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.572
      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  ): 9.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0453 
       Octanol/air (Koa) model:  0.000916 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  0.0683 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6931 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.417 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    :  207.1
      Log Koc:  2.316 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.412E+008  hours   (1.005E+007 days)
    Half-Life from Model Lake : 2.631E+009  hours   (1.096E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000142        10.8         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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