ChemSpider 2D Image | 3-Chloro-N-(2-chloroethyl)-1-propanamine | C5H11Cl2N

3-Chloro-N-(2-chloroethyl)-1-propanamine

  • Molecular FormulaC5H11Cl2N
  • Average mass156.053 Da
  • Monoisotopic mass155.026855 Da
  • ChemSpider ID2321465

More details:






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

1-Propanamine, 3-chloro-N-(2-chloroethyl)- [ACD/Index Name]
3-Chlor-N-(2-chlorethyl)-1-propanamin [German] [ACD/IUPAC Name]
3-Chloro-N-(2-chloroethyl)-1-propanamine [ACD/IUPAC Name]
3-Chloro-N-(2-chloroéthyl)-1-propanamine [French] [ACD/IUPAC Name]
(2-chloroethyl)(3-chloropropyl)amine
3-CHLORO-N-(2-CHLOROETHYL)PROPAN-1-AMINE
42453-19-0 [RN]
MFCD19160713

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

Density: 1.1±0.1 g/cm3
Boiling Point: 218.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 85.7±23.2 °C
Index of Refraction: 1.452
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.65
ACD/KOC (pH 7.4): 29.03
Polar Surface Area: 12 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 142.7±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.217  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.073e+004
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-006  atm-m3/mole
   Group Method:   1.69E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.150E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -3.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6043
   Biowin2 (Non-Linear Model)     :   0.1415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5304
   Biowin6 (MITI Non-Linear Model):   0.1986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1140
 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):  26.7 Pa (0.2 mm Hg)
  Log Koa (Koawin est  ): 5.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  8.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-006 
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  6.43E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0977 E-12 cm3/molecule-sec
      Half-Life =     0.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286
      Log Koc:  2.456 

 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 = 0.693 (BCF = 4.928)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.328E+004  hours   (1803 days)
    Half-Life from Model Lake : 4.722E+005  hours   (1.968E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.147           17           1000       
   Water     28              900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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