ChemSpider 2D Image | (+-)-p-Chloroamphetamine | C9H12ClN

(±)-p-Chloroamphetamine

  • Molecular FormulaC9H12ClN
  • Average mass169.651 Da
  • Monoisotopic mass169.065826 Da
  • ChemSpider ID3015

More details:






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

(±)-p-Chloroamphetamine
(±)-4-Chloroamphetamine
(±)-p-Chloramphetamine
1-(4-Chlorophenyl)-2-propanamine [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-propanamine [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)propan-2-amine
1-(4-Chlorphenyl)-2-propanamin [German] [ACD/IUPAC Name]
4-Chloroamphetamine
4-Chloro-α-methylphenethylamine
64-12-0 [RN]
More...

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

NCI60_002354 [DBID]
NSC 287208 [DBID]
NSC287208 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 244.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 117.0±8.4 °C
Index of Refraction: 1.544
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.89
Polar Surface Area: 26 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 154.8±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0291  (Modified Grain method)
    Subcooled liquid VP: 0.0408 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):  5610
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1400.9 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-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -4.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6929
   Biowin2 (Non-Linear Model)     :   0.5674
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5672  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1738
   Biowin6 (MITI Non-Linear Model):   0.0691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1378
 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):  5.44 Pa (0.0408 mm Hg)
  Log Koa (Koawin est  ): 6.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-007 
       Octanol/air (Koa) model:  1.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-005 
       Mackay model           :  4.41E-005 
       Octanol/air (Koa) model:  0.000151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1789 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1796
      Log Koc:  3.254 

 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 = 1.148 (BCF = 14.06)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      955.8  hours   (39.82 days)
    Half-Life from Model Lake : 1.054E+004  hours   (439 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.273           5.56         1000       
   Water     24.3            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.167           8.1e+003     0          
     Persistence Time: 919 hr




                    

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