ChemSpider 2D Image | (1E)-3-Chloro-N,N-bis(2-chloroethyl)propanimidamide | C7H13Cl3N2

(1E)-3-Chloro-N,N-bis(2-chloroethyl)propanimidamide

  • Molecular FormulaC7H13Cl3N2
  • Average mass231.551 Da
  • Monoisotopic mass230.014435 Da
  • ChemSpider ID114262

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-3-Chlor-N,N-bis(2-chlorethyl)propanimidamid [German] [ACD/IUPAC Name]
(1E)-3-Chloro-N,N-bis(2-chloroethyl)propanimidamide [ACD/IUPAC Name]
(1E)-3-Chloro-N,N-bis(2-chloroéthyl)propanimidamide [French] [ACD/IUPAC Name]
Propanimidamide, 3-chloro-N,N-bis(2-chloroethyl)-, (1E)- [ACD/Index Name]
102999-09-7 [RN]
89353-72-0 [RN]
89353-73-1 [RN]
N,N-bis(2-chloroethyl)-3-chloropropionamidine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 282.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 124.9±30.1 °C
Index of Refraction: 1.515
Molar Refractivity: 54.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.57
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.91
Polar Surface Area: 27 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 39.3±7.0 dyne/cm
Molar Volume: 180.7±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000187  (Modified Grain method)
    Subcooled liquid VP: 0.000627 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):  1.372e+004
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.153E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -5.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3031
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1679  (months      )
   Biowin4 (Primary Survey Model) :   3.2118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3230
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9480
 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):  0.0836 Pa (0.000627 mm Hg)
  Log Koa (Koawin est  ): 5.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  1.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  8.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9773 E-12 cm3/molecule-sec
      Half-Life =     1.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.090 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2051
      Log Koc:  3.312 

 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: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5981  hours   (249.2 days)
    Half-Life from Model Lake : 6.537E+004  hours   (2724 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.896           32.2         1000       
   Water     51.9            1.44e+003    1000       
   Soil      47.1            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 858 hr

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