ChemSpider 2D Image | MFCD00581066 | C15H12N4O3

MFCD00581066

  • Molecular FormulaC15H12N4O3
  • Average mass296.281 Da
  • Monoisotopic mass296.090942 Da
  • ChemSpider ID521746

More details:

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

6-Amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(1,3-benzodioxol-5-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(1,3-benzodioxol-5-yl)-3-méthyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
MFCD00581066
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(1,3-benzodioxol-5-yl)-2,4-dihydro-3-methyl- [ACD/Index Name]
315245-00-2 [RN]
4-(2H-benzo[d]1,3-dioxolen-5-yl)-6-amino-3-methyl-4H-pyrano[3,2-d]pyrazole-5-c arbonitrile
4-(2H-benzo[d]1,3-dioxolen-5-yl)-6-amino-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
4H-Pyrazolo[3,4-b]pyran-5-carbonitrile, 6-amino-4-(3,4-methylenedioxyphenyl)-3-methyl-
6-amino-4-(2H-1,3-benzodioxol-5-yl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
More...

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

A1886/0079287 [DBID]
BAS 02236317 [DBID]
MLS000072951 [DBID]
SMR000011200 [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: 583.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 306.9±30.1 °C
Index of Refraction: 1.714
Molar Refractivity: 75.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.27
ACD/KOC (pH 5.5): 233.26
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.27
ACD/KOC (pH 7.4): 233.38
Polar Surface Area: 106 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 88.6±5.0 dyne/cm
Molar Volume: 191.3±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-008 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):  1.003e+005
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7634e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.590E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6139
   Biowin2 (Non-Linear Model)     :   0.7501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2038
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1168
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 11.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.0308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.711 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.4116 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.425 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.924375 E-17 cm3/molecule-sec
      Half-Life =     0.115 Days (at 7E11 mol/cm3)
      Half-Life =      2.771 Hrs
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.74
      Log Koc:  1.105 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.635E+009  hours   (3.181E+008 days)
    Half-Life from Model Lake : 8.329E+010  hours   (3.47E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000103        0.589        1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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