ChemSpider 2D Image | 4-HYDROXYBENZYLIDENEMALONONITRILE | C10H6N2O

4-HYDROXYBENZYLIDENEMALONONITRILE

  • Molecular FormulaC10H6N2O
  • Average mass170.167 Da
  • Monoisotopic mass170.048019 Da
  • ChemSpider ID83923

More details:

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

(4-Hydroxybenzyliden)malononitril [German] [ACD/IUPAC Name]
(4-Hydroxybenzylidene)malononitrile [ACD/IUPAC Name]
(4-Hydroxybenzylidène)malononitrile [French] [ACD/IUPAC Name]
(4-hydroxybenzylidene)propanedinitrile
[(4-hydroxyphenyl)methylene]malononitrile
2-(4-hydroxylbenzylidene)-malononitrile
2-[(4-hydroxyphenyl)methylidene]propanedinitrile
3785-90-8 [RN]
4-HYDROXYBENZYLIDENEMALONONITRILE
propanedinitrile, [(4-hydroxyphenyl)methylene]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

95712_FLUKA [DBID]
Bio2_000430 [DBID]
Bio2_000910 [DBID]
BRN 2209079 [DBID]
F 2372 [DBID]
KBio2_000539 [DBID]
KBio2_003107 [DBID]
KBio2_005675 [DBID]
KBio3_000977 [DBID]
KBio3_000978 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar L04651
      26-36/37 Alfa Aesar L04651
      6.1 Alfa Aesar L04651
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar L04651
      H302-H312-H332-H315-H319-H335 Alfa Aesar L04651
      HARMFUL / IRRITANT Alfa Aesar L04651
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L04651
      Warning Alfa Aesar L04651

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

Density: 1.3±0.1 g/cm3
Boiling Point: 354.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 168.1±23.7 °C
Index of Refraction: 1.654
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.99
ACD/KOC (pH 5.5): 205.22
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 5.89
ACD/KOC (pH 7.4): 100.71
Polar Surface Area: 68 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 131.9±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-006  (Modified Grain method)
    Subcooled liquid VP: 1.8E-005 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):  5076
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9631e+005 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 :   1.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.660E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -10.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3963
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4525
   Biowin6 (MITI Non-Linear Model):   0.2846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4616
 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):  0.0024 Pa (1.8E-005 mm Hg)
  Log Koa (Koawin est  ): 11.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0432 
       Mackay model           :  0.0909 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6975 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.809 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): 0.0671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1692
      Log Koc:  3.228 

 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 = 0.560 (BCF = 3.631)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.341E+008  hours   (2.225E+007 days)
    Half-Life from Model Lake : 5.827E+009  hours   (2.428E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1.64e-005       7.61         1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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