ChemSpider 2D Image | (4-Hydroxy-3,5-dimethylbenzylidene)malononitrile | C12H10N2O

(4-Hydroxy-3,5-dimethylbenzylidene)malononitrile

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID112252

More details:






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

((4-hydroxy-3,5-dimethylphenyl)methylene)propanedinitrile
(4-Hydroxy-3,5-dimethylbenzyliden)malononitril [German] [ACD/IUPAC Name]
(4-Hydroxy-3,5-dimethylbenzylidene)malononitrile [ACD/IUPAC Name]
(4-Hydroxy-3,5-diméthylbenzylidène)malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, ((4-hydroxy-3,5-dimethylphenyl)methylene)-
Propanedinitrile, 2-[(4-hydroxy-3,5-dimethylphenyl)methylene]- [ACD/Index Name]
2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]propanedinitrile
71308-35-5 [RN]
74093-49-5 [RN]
MFCD06213892
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RG 50872 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 361.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.1±3.0 kJ/mol
Flash Point: 172.4±26.5 °C
Index of Refraction: 1.623
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.86
ACD/KOC (pH 5.5): 642.95
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 49.77
ACD/KOC (pH 7.4): 543.65
Polar Surface Area: 68 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 164.5±3.0 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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-007  (Modified Grain method)
    Subcooled liquid VP: 4.49E-006 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):  429.3
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41076 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.902E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -10.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4923
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5030  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4355
   Biowin6 (MITI Non-Linear Model):   0.2047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0911
 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):  0.000599 Pa (4.49E-006 mm Hg)
  Log Koa (Koawin est  ): 12.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00501 
       Octanol/air (Koa) model:  1.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2375 E-12 cm3/molecule-sec
      Half-Life =     0.952 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.422 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4626
      Log Koc:  3.665 

 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 = 1.403 (BCF = 25.29)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.738E+008  hours   (1.974E+007 days)
    Half-Life from Model Lake : 5.168E+009  hours   (2.153E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.67e-005       22.7         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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