ChemSpider 2D Image | (3,4,5-Trimethoxybenzylidene)malononitrile | C13H12N2O3

(3,4,5-Trimethoxybenzylidene)malononitrile

  • Molecular FormulaC13H12N2O3
  • Average mass244.246 Da
  • Monoisotopic mass244.084793 Da
  • ChemSpider ID20573

More details:

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

(3,4,5-Trimethoxybenzyliden)malononitril [German] [ACD/IUPAC Name]
(3,4,5-Trimethoxybenzylidene)malononitrile [ACD/IUPAC Name]
(3,4,5-Triméthoxybenzylidène)malononitrile [French] [ACD/IUPAC Name]
2-(3,4,5-trimethoxybenzylidene)malononitrile
2-(3,4,5-Trimethoxy-benzylidene)-malononitrile
2-[(3,4,5-trimethoxyphenyl)methylidene]propanedinitrile
227-155-9 [EINECS]
5688-82-4 [RN]
MFCD00126182 [MDL number]
propanedinitrile, [(3,4,5-trimethoxyphenyl)methylene]-
More...

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

BAS 15364950 [DBID]
BRN 2218615 [DBID]
NSC 125238 [DBID]
NSC125238 [DBID]
ZINC00097160 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 406.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 164.7±20.2 °C
Index of Refraction: 1.560
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.40
ACD/KOC (pH 5.5): 223.10
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.40
ACD/KOC (pH 7.4): 223.10
Polar Surface Area: 75 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 205.5±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-007  (Modified Grain method)
    Subcooled liquid VP: 9.62E-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):  563.3
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.794E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -9.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6410
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7383
   Biowin6 (MITI Non-Linear Model):   0.5591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8670
 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):  0.00128 Pa (9.62E-006 mm Hg)
  Log Koa (Koawin est  ): 11.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00234 
       Octanol/air (Koa) model:  0.0902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0779 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.5814 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1726
      Log Koc:  3.237 

 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 = 0.553 (BCF = 3.575)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.222E+008  hours   (1.342E+007 days)
    Half-Life from Model Lake : 3.515E+009  hours   (1.465E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       3.42e-005       1.3          1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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