ChemSpider 2D Image | 2,3-Dichloro-N,N-dimethyl-1-propanamine | C5H11Cl2N

2,3-Dichloro-N,N-dimethyl-1-propanamine

  • Molecular FormulaC5H11Cl2N
  • Average mass156.053 Da
  • Monoisotopic mass155.026855 Da
  • ChemSpider ID198176

More details:

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

1-Propanamine, 2,3-dichloro-N,N-dimethyl- [ACD/Index Name]
2,3-Dichlor-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
2,3-Dichloro-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
2,3-Dichloro-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
(2,3-DICHLOROPROPYL)DIMETHYLAMINE
1, 2-Dichloro-3-(dimethylamino)propane hydrochloride
2,3-dichloro-n,n-dimethylpropan-1-amine
2,3-DICHLORO-N,N-DIMETHYL-PROPAN-1-AMINE
50786-84-0 [RN]
5443-48-1 [RN]
More...

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

NSC150231 [DBID]
NSC19805 [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: 138.0±25.0 °C at 760 mmHg
Vapour Pressure: 6.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 37.2±23.2 °C
Index of Refraction: 1.458
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.99
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): 0.86
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 31.21
Polar Surface Area: 3 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 141.5±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.153e+004
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-006  atm-m3/mole
   Group Method:   1.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.307E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -3.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2452
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2142
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5411
 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):  204 Pa (1.53 mm Hg)
  Log Koa (Koawin est  ): 4.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-008 
       Octanol/air (Koa) model:  2.17E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-007 
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  1.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1108 E-12 cm3/molecule-sec
      Half-Life =     1.750 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.2
      Log Koc:  2.199 

 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 = 0.421 (BCF = 2.634)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6417  hours   (267.4 days)
    Half-Life from Model Lake : 7.011E+004  hours   (2921 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.822           42           1000       
   Water     37.2            900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0919          8.1e+003     0          
     Persistence Time: 898 hr

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