ChemSpider 2D Image | Isopropyl-bis(beta-chloroethyl)amine | C7H15Cl2N

Isopropyl-bis(β-chloroethyl)amine

  • Molecular FormulaC7H15Cl2N
  • Average mass184.107 Da
  • Monoisotopic mass183.058151 Da
  • ChemSpider ID30001

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

2-Propanamine, N,N-bis(2-chloroethyl)- [ACD/Index Name]
Isopropyl-bis(β-chloroethyl)amine
N,N-Bis(2-chlorethyl)-2-propanamin [German] [ACD/IUPAC Name]
N,N-Bis(2-chloroethyl)-2-propanamine [ACD/IUPAC Name]
N,N-Bis(2-chloroéthyl)-2-propanamine [French] [ACD/IUPAC Name]
N,N-bis(2-chloroethyl)propan-2-amine
2,2'-Dichloro-1''-methyltriethylamine
2',2''-Dichloro-1-methyltriethylamine
4-04-00-00509 [Beilstein]
619-34-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1737075 [DBID]
TL 301 [DBID]
TL-301 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 154.4±15.0 °C at 760 mmHg
    Vapour Pressure: 3.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.1±3.0 kJ/mol
    Flash Point: 47.2±20.4 °C
    Index of Refraction: 1.461
    Molar Refractivity: 47.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 1.24
    ACD/KOC (pH 5.5): 19.90
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.38
    ACD/KOC (pH 7.4): 214.41
    Polar Surface Area: 3 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 30.7±3.0 dyne/cm
    Molar Volume: 174.5±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.133  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4437
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3846.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.261E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2319
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1912  (months      )
   Biowin4 (Primary Survey Model) :   3.0929  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2296
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4891
 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):  16.5 Pa (0.124 mm Hg)
  Log Koa (Koawin est  ): 5.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-007 
       Octanol/air (Koa) model:  1.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-006 
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  9.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5037 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  575.4
      Log Koc:  2.760 

 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 = 1.177 (BCF = 15.03)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      57.73  hours   (2.405 days)
    Half-Life from Model Lake :      743.5  hours   (30.98 days)

 Removal In Wastewater Treatment:
    Total removal:               3.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.82  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.423           10.1         1000       
   Water     21.4            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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