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ChemSpider 2D Image | P-CHLOROMETHAMPHETAMINE | C10H14ClN

P-CHLOROMETHAMPHETAMINE

  • Molecular FormulaC10H14ClN
  • Average mass183.678 Da
  • Monoisotopic mass183.081482 Da
  • ChemSpider ID3016

More details:






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

1-(4-Chlorophenyl)-N-methyl-2-propanamine [ACD/IUPAC Name]
1-(4-Chlorophényl)-N-méthyl-2-propanamine [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-N-methyl-2-propanamin [German] [ACD/IUPAC Name]
1199-85-5 [RN]
Benzeneethanamine, 4-chloro-N,α-dimethyl- [ACD/Index Name]
P-CHLOROMETHAMPHETAMINE
p-Chloro-N,α-dimethylphenethylamine
Phenethylamine, p-chloro-N,α-dimethyl-
[1-(4-chlorophenyl)propan-2-yl](methyl)amine
1-(4-chlorophenyl)-N-methylpropan-2-amine
More...

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

540OPI9I4Z [DBID]
UNII:540OPI9I4Z [DBID]
BRN 2088422 [DBID]
Ro 4-6861 [DBID]
S-33 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 249.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.4±20.4 °C
Index of Refraction: 1.519
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.71
Polar Surface Area: 12 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 176.4±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0285  (Modified Grain method)
    Subcooled liquid VP: 0.0335 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):  1921
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1070.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.586E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -4.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6862
   Biowin2 (Non-Linear Model)     :   0.5180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1325
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2174
 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):  4.47 Pa (0.0335 mm Hg)
  Log Koa (Koawin est  ): 7.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-007 
       Octanol/air (Koa) model:  2.54E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-005 
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  0.000203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.4436 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2608
      Log Koc:  3.416 

 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 = 1.507 (BCF = 32.11)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      454.8  hours   (18.95 days)
    Half-Life from Model Lake :       5075  hours   (211.5 days)

 Removal In Wastewater Treatment:
    Total removal:               4.82  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           2.87         1000       
   Water     20.2            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  0.347           8.1e+003     0          
     Persistence Time: 994 hr




                    

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