ChemSpider 2D Image | MFCD00159001 | C11H8N4O3

MFCD00159001

  • Molecular FormulaC11H8N4O3
  • Average mass244.206 Da
  • Monoisotopic mass244.059647 Da
  • ChemSpider ID2080829

More details:

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

130651-64-8 [RN]
3-Amino-2-methyl-7-nitro-1-oxo-1,2-dihydro-4-isochinolincarbonitril [German] [ACD/IUPAC Name]
3-Amino-2-méthyl-7-nitro-1-oxo-1,2-dihydro-4-isoquinoléinecarbonitrile [French] [ACD/IUPAC Name]
3-Amino-2-methyl-7-nitro-1-oxo-1,2-dihydro-4-isoquinolinecarbonitrile [ACD/IUPAC Name]
3-amino-2-methyl-7-nitro-1-oxo-1,2-dihydroisoquinoline-4-carbonitrile
3-AMINO-4-CYANO-2-METHYL-7-NITRO-1(2H)-ISOQUINOLINONE
4-Isoquinolinecarbonitrile, 3-amino-1,2-dihydro-2-methyl-7-nitro-1-oxo- [ACD/Index Name]
MFCD00159001
3-amino-2-methyl-7-nitro-1-oxo-2-hydroisoquinoline-4-carbonitrile
3-AMINO-2-METHYL-7-NITRO-1-OXOISOQUINOLINE-4-CARBONITRILE

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

ZINC00134454 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 549.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.0±30.1 °C
Index of Refraction: 1.692
Molar Refractivity: 60.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 32.51
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 32.52
Polar Surface Area: 116 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 83.6±5.0 dyne/cm
Molar Volume: 158.9±5.0 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) =  -0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-009  (Modified Grain method)
    Subcooled liquid VP: 3.69E-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):  1861
       log Kow used: -0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1192e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.97  (KowWin est)
  Log Kaw used:  -13.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9972
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5705  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0547
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1344
 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):  4.92E-005 Pa (3.69E-007 mm Hg)
  Log Koa (Koawin est  ): 12.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  0.283 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.688 
       Mackay model           :  0.83 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1025 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.978 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.759 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.4
      Log Koc:  2.200 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.031E+011  hours   (1.679E+010 days)
    Half-Life from Model Lake : 4.397E+012  hours   (1.832E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.29e-007       5.82         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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