ChemSpider 2D Image | 2-Isopropenylaniline | C9H11N

2-Isopropenylaniline

  • Molecular FormulaC9H11N
  • Average mass133.190 Da
  • Monoisotopic mass133.089142 Da
  • ChemSpider ID87111

More details:

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

2-(Prop-1-en-2-yl)aniline [ACD/IUPAC Name]
258-008-7 [EINECS]
2-Isopropenylanilin [German] [ACD/IUPAC Name]
2-Isopropenylaniline [ACD/IUPAC Name]
2-Isopropénylaniline [French] [ACD/IUPAC Name]
52562-19-3 [RN]
Benzenamine, 2-(1-methylethenyl)- [ACD/Index Name]
o-Isopropenylaniline [ACD/IUPAC Name]
ZR BY1&U1 [WLN]
[52562-19-3] [RN]
More...

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

3081217 [Beilstein] [DBID]
194212_ALDRICH [DBID]
e2 [DBID]
NSC 76548 [DBID]
NSC76548 [DBID]
ZINC01707938 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 212.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 78.3±0.0 °C
Index of Refraction: 1.563
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: 1.97
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.81
ACD/KOC (pH 5.5): 374.67
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.19
ACD/KOC (pH 7.4): 379.79
Polar Surface Area: 26 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 137.5±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0586  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  622.6
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1149.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -4.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4504
   Biowin2 (Non-Linear Model)     :   0.3122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2039
   Biowin6 (MITI Non-Linear Model):   0.1204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0501
 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):  7.44 Pa (0.0558 mm Hg)
  Log Koa (Koawin est  ): 6.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-007 
       Octanol/air (Koa) model:  1.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.46E-005 
       Mackay model           :  3.23E-005 
       Octanol/air (Koa) model:  0.000106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.7405 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 2.34E-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 = 1.244 (BCF = 17.56)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      442.8  hours   (18.45 days)
    Half-Life from Model Lake :       4927  hours   (205.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.1             0.916        1000       
   Water     27.4            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.2             3.24e+003    0          
     Persistence Time: 441 hr

Click to predict properties on the Chemicalize site


Advertisement