ChemSpider 2D Image | 3-(2,4-Dichlorophenyl)-1-propanamine | C9H11Cl2N

3-(2,4-Dichlorophenyl)-1-propanamine

  • Molecular FormulaC9H11Cl2N
  • Average mass204.096 Da
  • Monoisotopic mass203.026855 Da
  • ChemSpider ID14374200

More details:

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

3-(2,4-Dichlorophenyl)-1-propanamine [ACD/IUPAC Name]
3-(2,4-Dichlorophényl)-1-propanamine [French] [ACD/IUPAC Name]
3-(2,4-Dichlorphenyl)-1-propanamin [German] [ACD/IUPAC Name]
Benzenepropanamine, 2,4-dichloro- [ACD/Index Name]
147498-88-2 [RN]
2,4-dichloroBenzenepropanamine
2,4-Dichloro-benzenepropanamine
3-(2,4-dichlorophenyl)propan-1-amine
3-(2,4-Dichlorophenyl)propan-1-amine hydrochloride [ACD/IUPAC Name]
3-(2,4-dichlorophenyl)propan-1-aminehydrochloride
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 283.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 125.4±24.6 °C
    Index of Refraction: 1.560
    Molar Refractivity: 53.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.30
    Polar Surface Area: 26 Å2
    Polarizability: 21.3±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 166.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0022  (Modified Grain method)
    Subcooled liquid VP: 0.00588 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):  595.9
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  204.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-007  atm-m3/mole
   Group Method:   1.86E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.915E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -4.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4940
   Biowin2 (Non-Linear Model)     :   0.0968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2845  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1973  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2184
   Biowin6 (MITI Non-Linear Model):   0.0477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1473
 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):  0.784 Pa (0.00588 mm Hg)
  Log Koa (Koawin est  ): 7.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-006 
       Octanol/air (Koa) model:  2.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000138 
       Mackay model           :  0.000306 
       Octanol/air (Koa) model:  0.00177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.4214 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3544
      Log Koc:  3.549 

 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 = 1.872 (BCF = 74.5)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4498  hours   (187.4 days)
    Half-Life from Model Lake : 4.919E+004  hours   (2050 days)

 Removal In Wastewater Treatment:
    Total removal:               9.88  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  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       0.246           7.25         1000       
   Water     17.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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