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Search term: MF = 'C_{20}H_{14}N_{4}O_{3}'
ChemSpider 2D Image | MFCD01460409 | C20H14N4O3

MFCD01460409

  • Molecular FormulaC20H14N4O3
  • Average mass358.350 Da
  • Monoisotopic mass358.106598 Da
  • ChemSpider ID2391233

More details:

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

6-amino-4-(1,3-benzodioxol-5-yl)-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-4-(1,3-benzodioxol-5-yl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(1,3-benzodioxol-5-yl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(1,3-benzodioxol-5-yl)-3-phényl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
MFCD01460409
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(1,3-benzodioxol-5-yl)-1,4-dihydro-3-phenyl-
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(1,3-benzodioxol-5-yl)-2,4-dihydro-3-phenyl- [ACD/Index Name]
315246-24-3 [RN]
4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-6-amino-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
6-amino-4-(2H-1,3-benzodioxol-5-yl)-3-phenyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1886/0079299 [DBID]
AM-807/14143011 [DBID]
BAS 02165913 [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: 647.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 345.1±31.5 °C
Index of Refraction: 1.748
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.59
ACD/KOC (pH 5.5): 747.48
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.59
ACD/KOC (pH 7.4): 747.51
Polar Surface Area: 106 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 89.9±5.0 dyne/cm
Molar Volume: 234.0±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-010 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):  3916
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10346 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 :   9.22E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.129E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -12.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6577
   Biowin2 (Non-Linear Model)     :   0.8084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2210  (months      )
   Biowin4 (Primary Survey Model) :   3.3028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0188
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0040
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 13.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  7.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.6629 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.215 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  297
      Log Koc:  2.473 

 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 = 0.104 (BCF = 1.27)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.202E+011  hours   (5.009E+009 days)
    Half-Life from Model Lake : 1.311E+012  hours   (5.464E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00106         0.584        1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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