ChemSpider 2D Image | DI4375000 | C7H5NO

DI4375000

  • Molecular FormulaC7H5NO
  • Average mass119.121 Da
  • Monoisotopic mass119.037117 Da
  • ChemSpider ID12478

More details:






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

212-175-2 [EINECS]
4-cyano phenol
4-Cyanophenol
4-Hydroxybenzonitril [German] [ACD/IUPAC Name]
4-Hydroxybenzonitrile [ACD/IUPAC Name]
4-Hydroxybenzonitrile [French] [ACD/IUPAC Name]
767-00-0 [RN]
769-79-9 [RN]
Benzonitrile, 4-hydroxy- [ACD/Index Name]
More...

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

MFCD00002312 [DBID]
1S13529YJU [DBID]
45528_RIEDEL [DBID]
54797_FLUKA [DBID]
AI3-52392 [DBID]
C94009_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 400524 [DBID]
NSC400524 [DBID]
ZINC00388759 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 281.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 123.9±22.6 °C
Index of Refraction: 1.591
Molar Refractivity: 32.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.24
ACD/KOC (pH 5.5): 196.42
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.02
ACD/KOC (pH 7.4): 140.04
Polar Surface Area: 44 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 97.3±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) =  1.61
    Log Kow (Exper. database match) =  1.60
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00179  (Modified Grain method)
    MP  (exp database):  110-113 deg C
    Subcooled liquid VP: 0.0122 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):  8982
       log Kow used: 1.60 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-009  atm-m3/mole
   Group Method:   5.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.124E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (exp database)
  Log Kaw used:  -6.654  (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)         :   1.1136
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9099  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5265
   Biowin6 (MITI Non-Linear Model):   0.5719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.00351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0246 E-12 cm3/molecule-sec
      Half-Life =     1.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159
      Log Koc:  2.201 

 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 = 0.532 (BCF = 3.404)
       log Kow used: 1.60 (expkow database)

 Volatilization from Water:
    Henry LC:  5.48E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.166E+005  hours   (4859 days)
    Half-Life from Model Lake : 1.272E+006  hours   (5.301E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.109           42.6         1000       
   Water     28.1            360          1000       
   Soil      71.7            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 649 hr




                    

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