ChemSpider 2D Image | (1-Methyl-2-naphthyl)acetonitrile | C13H11N

(1-Methyl-2-naphthyl)acetonitrile

  • Molecular FormulaC13H11N
  • Average mass181.233 Da
  • Monoisotopic mass181.089142 Da
  • ChemSpider ID2104024

More details:






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

(1-Methyl-2-naphthyl)acetonitril [German] [ACD/IUPAC Name]
(1-Methyl-2-naphthyl)acetonitrile [ACD/IUPAC Name]
(1-Méthyl-2-naphtyl)acétonitrile [French] [ACD/IUPAC Name]
2-(1-methyl-2-naphthyl)acetonitrile
2-Naphthaleneacetonitrile, 1-methyl- [ACD/Index Name]

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

Maybridge3_004488 [DBID]
ZINC01041346 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 352.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 188.6±5.7 °C
Index of Refraction: 1.621
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 449.99
ACD/KOC (pH 5.5): 2759.08
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 449.99
ACD/KOC (pH 7.4): 2759.08
Polar Surface Area: 24 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 166.0±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000246 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):  46.12
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.477E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -4.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0229
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6414  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2797
   Biowin6 (MITI Non-Linear Model):   0.1723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1156
 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):  0.0328 Pa (0.000246 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-005 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00329 
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  0.00351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5849 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00528 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3393
      Log Koc:  3.531 

 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 = 1.830 (BCF = 67.59)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2965  hours   (123.5 days)
    Half-Life from Model Lake : 3.245E+004  hours   (1352 days)

 Removal In Wastewater Treatment:
    Total removal:               9.08  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.3             8.68         1000       
   Water     17.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.779           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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