ChemSpider 2D Image | protocatachuonitrile | C7H5NO2

protocatachuonitrile

  • Molecular FormulaC7H5NO2
  • Average mass135.120 Da
  • Monoisotopic mass135.032028 Da
  • ChemSpider ID78535

More details:






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

17345-61-8 [RN]
241-367-9 [EINECS]
3, 4- dihydroxybenzonitrile
3,4-Dihydroxy benzonitrile
3,4-Dihydroxybenzolcarbonitril
3,4-Dihydroxybenzonitril [German] [ACD/IUPAC Name]
3,4-Dihydroxybenzonitrile [ACD/IUPAC Name]
3,4-Dihydroxybenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3,4-dihydroxy- [ACD/Index Name]
MFCD00016436 [MDL number]
More...

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

538396_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00157092 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 334.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 156.3±25.1 °C
Index of Refraction: 1.648
Molar Refractivity: 34.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.45
ACD/KOC (pH 5.5): 160.04
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.22
ACD/KOC (pH 7.4): 98.90
Polar Surface Area: 64 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 80.9±5.0 dyne/cm
Molar Volume: 94.5±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000298 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):  1.963e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1239e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-013  atm-m3/mole
   Group Method:   6.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.353E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -10.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2218
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9309  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5349
   Biowin6 (MITI Non-Linear Model):   0.5489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7112
 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):  0.0397 Pa (0.000298 mm Hg)
  Log Koa (Koawin est  ): 11.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-005 
       Octanol/air (Koa) model:  0.144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00272 
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3312 E-12 cm3/molecule-sec
      Half-Life =     2.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.8
      Log Koc:  2.420 

 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 = 0.170 (BCF = 1.479)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.01E+009  hours   (4.207E+007 days)
    Half-Life from Model Lake : 1.102E+010  hours   (4.59E+008 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       1.49e-005       59.3         1000       
   Water     33.4            360          1000       
   Soil      66.5            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 618 hr




                    

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