ChemSpider 2D Image | 3,4-dichloroamphetamine | C9H11Cl2N

3,4-dichloroamphetamine

  • Molecular FormulaC9H11Cl2N
  • Average mass204.096 Da
  • Monoisotopic mass203.026855 Da
  • ChemSpider ID16580

More details:






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

1-(3,4-Dichlorophenyl)-2-propanamine [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)-2-propanamine [French] [ACD/IUPAC Name]
1-(3,4-dichlorophenyl)propan-2-amine
1-(3,4-Dichlorphenyl)-2-propanamin [German] [ACD/IUPAC Name]
225-366-0 [EINECS]
3,4-dichloroamphetamine
3,4-Dichlorophenyl-2-Aminopropane
4806-87-5 [RN]
Benzeneethanamine, 3,4-dichloro-α-methyl- [ACD/Index Name]
"3,4-DICHLOROAMPHETAMINE"
More...

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

BRN 2803318 [DBID]
Lilly 21784 [DBID]
NCI60_042090 [DBID]
NSC93734 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 278.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 122.0±23.2 °C
Index of Refraction: 1.558
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 10.60
Polar Surface Area: 26 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 166.7±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00446  (Modified Grain method)
    Subcooled liquid VP: 0.00979 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):  1067
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  342.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -4.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.656
      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)    :   0.0693
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4447
 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):  1.31 Pa (0.00979 mm Hg)
  Log Koa (Koawin est  ): 7.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-006 
       Octanol/air (Koa) model:  1.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.3E-005 
       Mackay model           :  0.000184 
       Octanol/air (Koa) model:  0.000889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5029 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2970
      Log Koc:  3.473 

 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 = 1.644 (BCF = 44.07)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1414  hours   (58.93 days)
    Half-Life from Model Lake : 1.555E+004  hours   (647.9 days)

 Removal In Wastewater Treatment:
    Total removal:               6.08  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.236           5.64         1000       
   Water     19.2            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.477           8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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