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ChemSpider 2D Image | 2-Chloro-N-(2-chloroethyl)-N-methylethanaminium | C5H12Cl2N

2-Chloro-N-(2-chloroethyl)-N-methylethanaminium

  • Molecular FormulaC5H12Cl2N
  • Average mass157.061 Da
  • Monoisotopic mass156.034134 Da
  • ChemSpider ID5380950
  • Charge - Charge


More details:






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

2-Chlor-N-(2-chlorethyl)-N-methylethanaminium [German] [ACD/IUPAC Name]
2-Chloro-N-(2-chloroethyl)-N-methylethanaminium [ACD/IUPAC Name]
2-Chloro-N-(2-chloroéthyl)-N-méthyléthanaminium [French] [ACD/IUPAC Name]
Ethanaminium, 2-chloro-N-(2-chloroethyl)-N-methyl- [ACD/Index Name]
2-chloro-N-(2-chloroethyl)-N-methylethylammonium

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

ZINC02539484 [DBID]

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

Density:
Boiling Point: 110.3±15.0 °C at 760 mmHg
Vapour Pressure: 23.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 20.5±20.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.23
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 3.96
ACD/KOC (pH 7.4): 90.69
Polar Surface Area: 4 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-006  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  8.066e+005
       log Kow used: -1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  252.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.536E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.24  (KowWin est)
  Log Kaw used:  -10.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4500
   Biowin2 (Non-Linear Model)     :   0.0508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4359
   Biowin6 (MITI Non-Linear Model):   0.2151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3935
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 9.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.000685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  0.052 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3920 E-12 cm3/molecule-sec
      Half-Life =     1.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.7
      Log Koc:  2.276 

 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: -1.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.456E+009  hours   (6.066E+007 days)
    Half-Life from Model Lake : 1.588E+010  hours   (6.617E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.4e-006        30.6         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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