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Search term: MF = 'C_{10}H_{12}N_{2}'

ChemSpider 2D Image | 2-Amino-5-isopropylbenzonitrile | C10H12N2

2-Amino-5-isopropylbenzonitrile

  • Molecular FormulaC10H12N2
  • Average mass160.216 Da
  • Monoisotopic mass160.100052 Da
  • ChemSpider ID19927070

More details:






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

2-Amino-5-(1-methylethyl)benzonitrile
2-Amino-5-isopropylbenzonitril [German] [ACD/IUPAC Name]
2-Amino-5-isopropylbenzonitrile [ACD/IUPAC Name]
2-Amino-5-isopropylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-amino-5-(1-methylethyl)- [ACD/Index Name]
[549488-76-8]
2-Amino-5- benzonitrile
2-Amino-5-(1-methyl ethyl)benzonitrile
2-Amino-5-(1-Methylethyl)benzonitrile (en)
2-amino-5-(methylethyl)benzenecarbonitrile
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-13673]
      Colorless Liquid Novochemy [NC-13673]
    • Safety:

      20/21/36/37/39 Novochemy [NC-13673]
      36/37/38 Novochemy [NC-13673]
      GHS02; GHS07; GHS09 Novochemy [NC-13673]
      H332; H403 Novochemy [NC-13673]
      IRRITANT Matrix Scientific 076460
      P332+P313; P305+P351+P338 Novochemy [NC-13673]
      R22 Novochemy [NC-13673]
      Warning Novochemy [NC-13673]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 285.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 126.6±25.4 °C
Index of Refraction: 1.550
Molar Refractivity: 48.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 28.94
ACD/KOC (pH 5.5): 386.98
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 28.95
ACD/KOC (pH 7.4): 387.17
Polar Surface Area: 50 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 153.2±5.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00068  (Modified Grain method)
    Subcooled liquid VP: 0.00218 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):  210.8
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  402.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-008  atm-m3/mole
   Group Method:   4.15E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.801E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -5.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7992
   Biowin2 (Non-Linear Model)     :   0.9828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1652
   Biowin6 (MITI Non-Linear Model):   0.0809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0315
 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):  0.291 Pa (0.00218 mm Hg)
  Log Koa (Koawin est  ): 8.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  7.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000373 
       Mackay model           :  0.000825 
       Octanol/air (Koa) model:  0.0057 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1474 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000599 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.9
      Log Koc:  2.127 

 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 = 1.325 (BCF = 21.12)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.786E+004  hours   (744.1 days)
    Half-Life from Model Lake : 1.949E+005  hours   (8122 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.189           10.2         1000       
   Water     17.9            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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