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Search term: 2079537 (Found by CSID)
ChemSpider 2D Image | 4-(2-Hydroxyethyl)benzonitrile | C9H9NO

4-(2-Hydroxyethyl)benzonitrile

  • Molecular FormulaC9H9NO
  • Average mass147.174 Da
  • Monoisotopic mass147.068420 Da
  • ChemSpider ID2079537

More details:

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

4-(2-Hydroxyethyl)benzonitril [German] [ACD/IUPAC Name]
4-(2-Hydroxyethyl)benzonitrile [ACD/IUPAC Name]
4-(2-Hydroxyéthyl)benzonitrile [French] [ACD/IUPAC Name]
69395-13-7 [RN]
Benzonitrile, 4-(2-hydroxyethyl)- [ACD/Index Name]
Benzonitrile,4-(2-hydroxyethyl)-
[69395-13-7] [RN]
2-(4-Cyanophenyl) Ethanol
2-(4-Cyanophenyl)ethan-1-ol, 4-Cyanophenethyl alcohol
2-(4-Cyanophenyl)ethan-1-ol; 4-Cyanophenethyl alcohol
More...

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

MFCD00052461 [DBID]
ZINC00167006 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      116-118 deg C / 0.5 mm (378.0647-381.292 °C / 760 mmHg) Alfa Aesar
      116-118 °C / 0.5 mm (378.0647-381.292 °C / 760 mmHg) Alfa Aesar 41283
  • Miscellaneous

    • Safety:

      20/21/22 Alfa Aesar 41283
      6.1 Alfa Aesar 41283
      9-36/37-60 Alfa Aesar 41283
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar 41283
      H302-H312-H332 Alfa Aesar 41283
      P261-P280-P304+P340-P301+P312-P312-P501a Alfa Aesar 41283
      Warning Alfa Aesar 41283

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

Density: 1.1±0.1 g/cm3
Boiling Point: 300.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 135.3±23.2 °C
Index of Refraction: 1.559
Molar Refractivity: 42.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.96
ACD/KOC (pH 5.5): 109.53
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.96
ACD/KOC (pH 7.4): 109.53
Polar Surface Area: 44 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 130.3±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  4746
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3773.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-009  atm-m3/mole
   Group Method:   8.48E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.215E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -6.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1979
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8767  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5337
   Biowin6 (MITI Non-Linear Model):   0.5745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4913
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.028 Pa (0.00021 mm Hg)
  Log Koa (Koawin est  ): 8.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  2.77E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  0.00221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1652 E-12 cm3/molecule-sec
      Half-Life =     1.735 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.13
      Log Koc:  1.234 

 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 = -0.493 (BCF = 0.3217)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.376E+005  hours   (3.49E+004 days)
    Half-Life from Model Lake : 9.138E+006  hours   (3.807E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0187          41.6         1000       
   Water     33.7            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 615 hr

Click to predict properties on the Chemicalize site


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