ChemSpider 2D Image | 3-(Dimethylamino)Propyl Chloride | C5H12ClN

3-(Dimethylamino)Propyl Chloride

  • Molecular FormulaC5H12ClN
  • Average mass121.608 Da
  • Monoisotopic mass121.065826 Da
  • ChemSpider ID60319

More details:

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

109-54-6 [RN]
1-Propanamine, 3-chloro-N,N-dimethyl- [ACD/Index Name]
203-679-3 [EINECS]
3-(Dimethylamino)Propyl Chloride
3-Chlor-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-Chloro-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-Chloro-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-chloro-N,N-dimethylpropan-1-amine
N-(3-Chloropropyl)-N,N-dimethylamine
(3-chloropropyl)dimethylamine
More...

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

109-54-6, 5407-04-5 [DBID]
NSC5368 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 130.7±23.0 °C at 760 mmHg
Vapour Pressure: 9.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 32.8±22.6 °C
Index of Refraction: 1.434
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.14
Polar Surface Area: 3 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 129.7±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.222e+004
       log Kow used: 1.27 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.7e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57242 mg/L
    Wat Sol (Exper. database match) =  77000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-005  atm-m3/mole
   Group Method:   4.66E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -3.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3730
   Biowin2 (Non-Linear Model)     :   0.0577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4157
   Biowin6 (MITI Non-Linear Model):   0.2430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3346
 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):  991 Pa (7.43 mm Hg)
  Log Koa (Koawin est  ): 4.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03E-009 
       Octanol/air (Koa) model:  4.92E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.09E-007 
       Mackay model           :  2.42E-007 
       Octanol/air (Koa) model:  3.94E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0638 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.76E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.65
      Log Koc:  1.990 

 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 = 0.282 (BCF = 1.912)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      139.7  hours   (5.82 days)
    Half-Life from Model Lake :       1616  hours   (67.34 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.288           3.21         1000       
   Water     46              900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 598 hr

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