ChemSpider 2D Image | 3-(2-Hydroxy-1-naphthyl)propanenitrile | C13H11NO

3-(2-Hydroxy-1-naphthyl)propanenitrile

  • Molecular FormulaC13H11NO
  • Average mass197.232 Da
  • Monoisotopic mass197.084061 Da
  • ChemSpider ID192513

More details:

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

1-Naphthalenepropanenitrile, 2-hydroxy- [ACD/Index Name]
3-(2-Hydroxy-1-naphthyl)propanenitrile [ACD/IUPAC Name]
3-(2-Hydroxy-1-naphthyl)propannitril [German] [ACD/IUPAC Name]
3-(2-Hydroxy-1-naphtyl)propanenitrile [French] [ACD/IUPAC Name]
[14233-73-9] [RN]
14233-73-9 [RN]
16832-25-0 [RN]
1-Naphthalenepropanenitrile,2-hydroxy-
3-(2-Hydroxy-1-naphthyl)propanonitril
3-(2-hydroxynaphthalen-1-yl) propanenitrile
More...

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

MFCD10037626 [DBID]
NSC6904 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 431.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 214.7±21.8 °C
Index of Refraction: 1.650
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 57.04
ACD/KOC (pH 5.5): 629.05
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.08
ACD/KOC (pH 7.4): 618.35
Polar Surface Area: 44 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 164.7±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-007  (Modified Grain method)
    Subcooled liquid VP: 8.62E-006 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):  419.1
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  574.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-011  atm-m3/mole
   Group Method:   6.74E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.607E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -8.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1311
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6624  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3043
   Biowin6 (MITI Non-Linear Model):   0.1946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2484
 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):  0.00115 Pa (8.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0862 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.3884 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6257
      Log Koc:  3.796 

 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 = 1.417 (BCF = 26.11)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.22E+008  hours   (5.083E+006 days)
    Half-Life from Model Lake : 1.331E+009  hours   (5.545E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       5.9e-005        1.98         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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