ChemSpider 2D Image | AG 126 | C10H5N3O3

AG 126

  • Molecular FormulaC10H5N3O3
  • Average mass215.165 Da
  • Monoisotopic mass215.033096 Da
  • ChemSpider ID1965

More details:






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

(3-Hydroxy-4-nitrobenzyliden)malononitril [German] [ACD/IUPAC Name]
(3-Hydroxy-4-nitrobenzylidene)malononitrile [ACD/IUPAC Name]
(3-Hydroxy-4-nitrobenzylidène)malononitrile [French] [ACD/IUPAC Name]
(3-hydroxy-4-nitrobenzylidene)propanedinitrile
118409-62-4 [RN]
2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile
AG 126
Propanedinitrile, 2-[(3-hydroxy-4-nitrophenyl)methylene]- [ACD/Index Name]
119741-56-9 [RN]
2-(3-hydroxy-4-nitrobenzylidene)malononitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-126 [DBID]
7YA4AMD1JC [DBID]
AG 127 [DBID]
AG-127 [DBID]
Bio2_000438 [DBID]
Bio2_000918 [DBID]
BiomolKI_000026 [DBID]
BiomolKI2_000034 [DBID]
BSPBio_001196 [DBID]
EU-0101272 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 381.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 184.8±27.9 °C
Index of Refraction: 1.689
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 6.78
ACD/KOC (pH 5.5): 110.10
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.72
Polar Surface Area: 114 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 82.5±3.0 dyne/cm
Molar Volume: 143.8±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-008  (Modified Grain method)
    Subcooled liquid VP: 6.24E-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):  364.9
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12657 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 :   1.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.505E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -9.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0699
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4457  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1228
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3429
 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):  8.32E-005 Pa (6.24E-007 mm Hg)
  Log Koa (Koawin est  ): 11.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.0361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.566 
       Mackay model           :  0.743 
       Octanol/air (Koa) model:  0.743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2806 E-12 cm3/molecule-sec
      Half-Life =     1.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.436 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): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1992
      Log Koc:  3.299 

 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 = 0.864 (BCF = 7.32)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.825E+007  hours   (2.01E+006 days)
    Half-Life from Model Lake : 5.263E+008  hours   (2.193E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000453        40.6         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.09            8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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