ChemSpider 2D Image | 1,4-Dihydroxy-2,3-naphthalenedicarbonitrile | C12H6N2O2

1,4-Dihydroxy-2,3-naphthalenedicarbonitrile

  • Molecular FormulaC12H6N2O2
  • Average mass210.188 Da
  • Monoisotopic mass210.042923 Da
  • ChemSpider ID245230

More details:

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

1,4-Dihydroxy-2,3-naphtalènedicarbonitrile [French] [ACD/IUPAC Name]
1,4-Dihydroxy-2,3-naphthalenedicarbonitrile [ACD/IUPAC Name]
1,4-Dihydroxy-2,3-naphthalindicarbonitril [German] [ACD/IUPAC Name]
1,4-dihydroxynaphthalene-2,3-dicarbonitrile
1018-79-7 [RN]
2,3-Naphthalenedicarbonitrile, 1,4-dihydroxy- [ACD/Index Name]
MFCD00192049 [MDL number]
[1018-79-7] [RN]
101952-37-8 [RN]

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

2695423 [DBID]
407100_SIAL [DBID]
NSC128281 [DBID]
ZINC00155089 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 534.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 276.8±30.1 °C
    Index of Refraction: 1.753
    Molar Refractivity: 56.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 59.49
    ACD/KOC (pH 5.5): 590.24
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 1.36
    ACD/KOC (pH 7.4): 13.46
    Polar Surface Area: 88 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 98.8±5.0 dyne/cm
    Molar Volume: 138.3±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-009  (Modified Grain method)
    Subcooled liquid VP: 1.14E-007 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):  2094
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  915.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-016  atm-m3/mole
   Group Method:   3.88E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.147E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -13.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4931
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3914
   Biowin6 (MITI Non-Linear Model):   0.1656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6158
 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):  1.52E-005 Pa (1.14E-007 mm Hg)
  Log Koa (Koawin est  ): 15.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  800 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.877 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1545 E-12 cm3/molecule-sec
      Half-Life =     1.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9918
      Log Koc:  3.996 

 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 = 0.727 (BCF = 5.331)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.188E+012  hours   (9.115E+010 days)
    Half-Life from Model Lake : 2.387E+013  hours   (9.944E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       4.05e-008       41.7         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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