ChemSpider 2D Image | 3,4-Dihydro-1-naphthalenecarbonitrile | C11H9N

3,4-Dihydro-1-naphthalenecarbonitrile

  • Molecular FormulaC11H9N
  • Average mass155.196 Da
  • Monoisotopic mass155.073502 Da
  • ChemSpider ID9074193

More details:






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

1-Naphthalenecarbonitrile, 3,4-dihydro- [ACD/Index Name]
3,4-Dihydro-1-naphtalènecarbonitrile [French] [ACD/IUPAC Name]
3,4-Dihydro-1-naphthalenecarbonitrile [ACD/IUPAC Name]
3,4-Dihydro-1-naphthalincarbonitril [German] [ACD/IUPAC Name]
1-cyano-3,4-dihydronaphthalene
3,4-dihydronaphthalene-1-carbonitrile
3,4-Dihydro-naphthalene-1-carbonitrile
3,4-dihydronaphthalenecarbonitrile
4-dihydronaphthalenecarbonitrile
73599-59-4 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 288.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 128.6±15.7 °C
Index of Refraction: 1.593
Molar Refractivity: 47.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.60
ACD/KOC (pH 5.5): 1169.19
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.60
ACD/KOC (pH 7.4): 1169.19
Polar Surface Area: 24 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 140.0±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00132  (Modified Grain method)
    Subcooled liquid VP: 0.00322 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):  152.5
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.54 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -3.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0353
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4901  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3252
   Biowin6 (MITI Non-Linear Model):   0.2498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1390
 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):  0.429 Pa (0.00322 mm Hg)
  Log Koa (Koawin est  ): 6.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-006 
       Octanol/air (Koa) model:  8.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000252 
       Mackay model           :  0.000559 
       Octanol/air (Koa) model:  6.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7568 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.184 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.682500 E-17 cm3/molecule-sec
      Half-Life =     1.679 Days (at 7E11 mol/cm3)
      Half-Life =     40.299 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1113
      Log Koc:  3.046 

 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 = 1.472 (BCF = 29.64)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      156.5  hours   (6.519 days)
    Half-Life from Model Lake :       1811  hours   (75.47 days)

 Removal In Wastewater Treatment:
    Total removal:               4.67  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.30  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.422           9.46         1000       
   Water     20.3            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.313           8.1e+003     0          
     Persistence Time: 984 hr




                    

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