ChemSpider 2D Image | AM1240000 | C12H9N

AM1240000

  • Molecular FormulaC12H9N
  • Average mass167.207 Da
  • Monoisotopic mass167.073502 Da
  • ChemSpider ID8277

More details:

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

132-75-2 [RN]
1-Naphthaleneacetonitrile [ACD/Index Name]
1-Naphthylacetonitril [German] [ACD/IUPAC Name]
1-Naphthylacetonitrile [ACD/IUPAC Name]
1-Naphtylacétonitrile [French] [ACD/IUPAC Name]
2-(naphthalen-1-yl)acetonitrile
205-078-1 [EINECS]
AM1240000
MFCD00004041 [MDL number]
Naphthalen-1-ylacetonitril
More...

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

AI3-26061 [DBID]
AIDS018367 [DBID]
AIDS-018367 [DBID]
BRN 1101012 [DBID]
N4207_ALDRICH [DBID]
NSC 9844 [DBID]
NSC9844 [DBID]
ZINC01700216 [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: 323.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 180.3±5.7 °C
Index of Refraction: 1.634
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 157.79
ACD/KOC (pH 5.5): 1303.18
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 157.79
ACD/KOC (pH 7.4): 1303.18
Polar Surface Area: 24 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 149.8±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000415  (Modified Grain method)
    MP  (exp database):  32.5 deg C
    Subcooled liquid VP: 0.000484 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):  157.9
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.782E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -5.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9749
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2882
   Biowin6 (MITI Non-Linear Model):   0.2057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1607
 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):  0.0645 Pa (0.000484 mm Hg)
  Log Koa (Koawin est  ): 7.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E-005 
       Octanol/air (Koa) model:  1.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00168 
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  0.00109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1212 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.077 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2052
      Log Koc:  3.312 

 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 = 1.408 (BCF = 25.61)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3143  hours   (130.9 days)
    Half-Life from Model Lake : 3.439E+004  hours   (1433 days)

 Removal In Wastewater Treatment:
    Total removal:               4.01  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.401           12.2         1000       
   Water     19.7            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.257           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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