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ChemSpider 2D Image | AG 9 | C11H8N2O

AG 9

  • Molecular FormulaC11H8N2O
  • Average mass184.194 Da
  • Monoisotopic mass184.063660 Da
  • ChemSpider ID1979

More details:

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

((4-Methoxyphenyl)methylene)propanedinitrile
(4-Methoxybenzyliden)malononitril [German] [ACD/IUPAC Name]
(4-Methoxybenzylidene)malononitrile [ACD/IUPAC Name]
(4-Méthoxybenzylidène)malononitrile [French] [ACD/IUPAC Name]
2-(4-methoxybenzylidene)-malononitrile
2-[(4-methoxyphenyl)methylidene]propanedinitrile
2826-26-8 [RN]
AG 9
Benzene, 1-methoxy-4-(2,2-dicyanoethenyl)
MFCD00019787 [MDL number]
More...

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

AIDS066738 [DBID]
AIDS-066738 [DBID]
Bio2_000439 [DBID]
Bio2_000919 [DBID]
EU-0101150 [DBID]
KBio2_000538 [DBID]
KBio2_003106 [DBID]
KBio2_005674 [DBID]
KBio3_000975 [DBID]
KBio3_000976 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 352.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 148.8±16.6 °C
Index of Refraction: 1.590
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.32
ACD/KOC (pH 5.5): 351.77
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.32
ACD/KOC (pH 7.4): 351.77
Polar Surface Area: 57 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 157.5±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000131 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):  379
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7101.3 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 :   8.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -7.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4058
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5422
   Biowin6 (MITI Non-Linear Model):   0.3839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4793
 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):  0.0175 Pa (0.000131 mm Hg)
  Log Koa (Koawin est  ): 9.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000172 
       Octanol/air (Koa) model:  0.00117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00617 
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.0857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2714 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.515 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): 0.00986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  743.7
      Log Koc:  2.871 

 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 = 0.992 (BCF = 9.819)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.786E+005  hours   (4.077E+004 days)
    Half-Life from Model Lake : 1.068E+007  hours   (4.448E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.00723         11           1000       
   Water     19.8            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.0993          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

Click to predict properties on the Chemicalize site


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