ChemSpider 2D Image | 1-(3-Chlorophenyl)-2-methyl-2-propanamine | C10H14ClN

1-(3-Chlorophenyl)-2-methyl-2-propanamine

  • Molecular FormulaC10H14ClN
  • Average mass183.678 Da
  • Monoisotopic mass183.081482 Da
  • ChemSpider ID104138

More details:

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

1-(3-Chlorophenyl)-2-methyl-2-propanamine [ACD/IUPAC Name]
1-(3-Chlorophényl)-2-méthyl-2-propanamine [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-2-methyl-2-propanamin [German] [ACD/IUPAC Name]
Benzeneethanamine, 3-chloro-α,α-dimethyl- [ACD/Index Name]
1-(3-chlorophenyl)-2-methylpropan-2-amine
103273-65-0 [RN]
MFCD09888584 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 255.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 127.0±8.4 °C
Index of Refraction: 1.538
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.55
Polar Surface Area: 26 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 170.9±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0138  (Modified Grain method)
    Subcooled liquid VP: 0.0237 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):  1968
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  646.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.695E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -4.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5022
   Biowin2 (Non-Linear Model)     :   0.1609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2508
   Biowin6 (MITI Non-Linear Model):   0.0768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3858
 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):  3.16 Pa (0.0237 mm Hg)
  Log Koa (Koawin est  ): 7.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-007 
       Octanol/air (Koa) model:  4.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-005 
       Mackay model           :  7.59E-005 
       Octanol/air (Koa) model:  0.000321 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8917 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2564
      Log Koc:  3.409 

 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 = 1.497 (BCF = 31.41)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        750  hours   (31.25 days)
    Half-Life from Model Lake :       8295  hours   (345.6 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.405           9.91         1000       
   Water     20.1            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.33            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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