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ChemSpider 2D Image | 3-Amino-4-hydroxybenzonitrile | C7H6N2O

3-Amino-4-hydroxybenzonitrile

  • Molecular FormulaC7H6N2O
  • Average mass134.135 Da
  • Monoisotopic mass134.048019 Da
  • ChemSpider ID238576

More details:

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

14543-43-2 [RN]
3-Amino-4-hydroxybenzonitril [German] [ACD/IUPAC Name]
3-Amino-4-hydroxybenzonitrile [ACD/IUPAC Name]
3-Amino-4-hydroxybenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-amino-4-hydroxy- [ACD/Index Name]
[14543-43-2] [RN]
'14543-43-2 [EINECS]
2-Amino-4-cyanophenol
2-Amino-4-cyano-phenol
2-Amino-4-Cyanophenol (en)
More...

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

CCRIS 4693 [DBID]
NSC114712 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 345.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 162.5±25.1 °C
Index of Refraction: 1.644
Molar Refractivity: 36.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.83
ACD/KOC (pH 5.5): 90.54
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 58.83
Polar Surface Area: 70 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 100.7±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000444 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):  1.23e+004
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15156 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-012  atm-m3/mole
   Group Method:   2.23E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -10.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8727
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7418  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3159
   Biowin6 (MITI Non-Linear Model):   0.1839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3527
 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):  0.0592 Pa (0.000444 mm Hg)
  Log Koa (Koawin est  ): 10.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-005 
       Octanol/air (Koa) model:  0.0154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00183 
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  0.552 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8406 E-12 cm3/molecule-sec
      Half-Life =     1.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.92
      Log Koc:  1.643 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.041E+008  hours   (1.267E+007 days)
    Half-Life from Model Lake : 3.317E+009  hours   (1.382E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3e-005          26.1         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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