ChemSpider 2D Image | (7-Methoxy-1-naphthyl)acetonitrile | C13H11NO

(7-Methoxy-1-naphthyl)acetonitrile

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID9439080

More details:

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

(7-Methoxy-1-naphthyl)acetonitril [German] [ACD/IUPAC Name]
(7-Methoxy-1-naphthyl)acetonitrile [ACD/IUPAC Name]
(7-Méthoxy-1-naphtyl)acétonitrile [French] [ACD/IUPAC Name]
(7-Methoxynaphthalen-1-yl)acetonitrile
138113-08-3 [RN]
1-Naphthaleneacetonitrile, 7-methoxy- [ACD/Index Name]
2-(7-Methoxynaphthyl)ethanenitrile
7-Methoxy-1-naphthylacetonitrile
L66J B1CN IO1 [WLN]
[138113-08-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 374.3±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 157.7±14.8 °C
    Index of Refraction: 1.610
    Molar Refractivity: 60.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.31
    ACD/KOC (pH 5.5): 832.07
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.31
    ACD/KOC (pH 7.4): 832.07
    Polar Surface Area: 33 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 173.8±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000126 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):  96.05
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.752 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.539E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -6.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0926
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3863
   Biowin6 (MITI Non-Linear Model):   0.2697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3546
 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):  0.0168 Pa (0.000126 mm Hg)
  Log Koa (Koawin est  ): 9.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000179 
       Octanol/air (Koa) model:  0.000279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00641 
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.0219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5457 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1461
      Log Koc:  3.165 

 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 = 1.471 (BCF = 29.57)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.791E+004  hours   (2413 days)
    Half-Life from Model Lake : 6.318E+005  hours   (2.633E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.0739          4.98         1000       
   Water     15.9            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.245           8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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