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ChemSpider 2D Image | [Methyl(phenyl)amino]acetonitrile | C9H10N2

[Methyl(phenyl)amino]acetonitrile

  • Molecular FormulaC9H10N2
  • Average mass146.189 Da
  • Monoisotopic mass146.084396 Da
  • ChemSpider ID215617

More details:

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

[Methyl(phenyl)amino]acetonitril [German] [ACD/IUPAC Name]
[Methyl(phenyl)amino]acetonitrile [ACD/IUPAC Name]
[Méthyl(phényl)amino]acétonitrile [French] [ACD/IUPAC Name]
2-[METHYL(PHENYL)AMINO]ACETONITRILE
36602-08-1 [RN]
Acetonitrile, 2-(methylphenylamino)- [ACD/Index Name]
16728-83-9 [RN]
2-(2-methylanilino)acetonitrile
2-(Methyl(phenyl)amino)acetonitrile
2-(N-methylanilino)acetonitrile
More...

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

NSC406908 [DBID]
NSC59411 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 263.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 110.0±11.9 °C
Index of Refraction: 1.571
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.45
ACD/KOC (pH 5.5): 211.66
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.46
ACD/KOC (pH 7.4): 211.69
Polar Surface Area: 27 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 137.3±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00891  (Modified Grain method)
    Subcooled liquid VP: 0.0125 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):  1530
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26171 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -5.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9078
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3550
   Biowin6 (MITI Non-Linear Model):   0.2226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5513
 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):  1.67 Pa (0.0125 mm Hg)
  Log Koa (Koawin est  ): 7.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-006 
       Octanol/air (Koa) model:  8.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-005 
       Mackay model           :  0.000144 
       Octanol/air (Koa) model:  0.000662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4700 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.06
      Log Koc:  1.717 

 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 = 0.605 (BCF = 4.024)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.994E+004  hours   (830.9 days)
    Half-Life from Model Lake : 2.177E+005  hours   (9069 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.0889          1.72         1000       
   Water     35.4            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 805 hr

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