ChemSpider 2D Image | Cumylamine | C9H13N

Cumylamine

  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID61784

More details:

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

(Phenylisopropyl)amine
1-Methyl-1-phenylethylamine
2-Phenyl-2-propanamin [German] [ACD/IUPAC Name]
2-Phenyl-2-propanamine [ACD/IUPAC Name]
2-Phényl-2-propanamine [French] [ACD/IUPAC Name]
2-Phenylprop-2-ylamine
2-Phenylpropan-2-amine
585-32-0 [RN]
Benzenemethanamine, α,α-dimethyl- [ACD/Index Name]
Cumylamine
More...

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

MFCD00134680 [DBID]
NSC 66156 [DBID]
NSC66156 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 196.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 84.1±9.3 °C
Index of Refraction: 1.520
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): -1.20
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): 2.75
Polar Surface Area: 26 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 143.3±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.429  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  196.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.966e+004
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8066.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.882E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -4.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7812
   Biowin2 (Non-Linear Model)     :   0.9067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4527
   Biowin6 (MITI Non-Linear Model):   0.3489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2610
 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):  52.3 Pa (0.392 mm Hg)
  Log Koa (Koawin est  ): 6.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-008 
       Octanol/air (Koa) model:  4.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-006 
       Mackay model           :  4.59E-006 
       Octanol/air (Koa) model:  3.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6303 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  887.1
      Log Koc:  2.948 

 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 = 0.794 (BCF = 6.225)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      631.6  hours   (26.31 days)
    Half-Life from Model Lake :       6987  hours   (291.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  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       0.555           10           1000       
   Water     32.1            900          1000       
   Soil      67.3            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 790 hr

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