ChemSpider 2D Image | ISOPROPYLANILINE | C9H13N


  • Molecular FormulaC9H13N
  • Average mass135.206 Da
  • Monoisotopic mass135.104797 Da
  • ChemSpider ID12042

More details:

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

2-Isopropylanilin [German] [ACD/IUPAC Name]
2-Isopropylaniline [ACD/IUPAC Name]
2-Isopropylaniline [French] [ACD/IUPAC Name]
Benzenamine, 2-(1-methylethyl)- [ACD/Index Name]
18189-02-1 [RN]

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

BRN 0636283 [DBID]
MFCD00007720 [DBID]
ZINC02031561 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 225.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 95.6±0.0 °C
Index of Refraction: 1.543
Molar Refractivity: 44.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.31
ACD/KOC (pH 5.5): 362.98
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.56
ACD/KOC (pH 7.4): 392.80
Polar Surface Area: 26 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 141.8±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) =  2.53
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.125  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  221 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1356
       log Kow used: 2.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1150 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-006  atm-m3/mole
   Group Method:   4.99E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.640E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (exp database)
  Log Kaw used:  -3.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5041
   Biowin2 (Non-Linear Model)     :   0.4400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1761
   Biowin6 (MITI Non-Linear Model):   0.1392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0640
 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):  15.5 Pa (0.116 mm Hg)
  Log Koa (Koawin est  ): 5.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  2.14E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-006 
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  1.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.8134 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  225.8
      Log Koc:  2.354 

 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 = 0.932 (BCF = 8.559)
       log Kow used: 2.12 (expkow database)

 Volatilization from Water:
    Henry LC:  4.99E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      137.6  hours   (5.734 days)
    Half-Life from Model Lake :       1599  hours   (66.62 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           1.95         1000       
   Water     28.9            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 805 hr


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