ChemSpider 2D Image | MFCD02642518 | C19H22N4O4

MFCD02642518

  • Molecular FormulaC19H22N4O4
  • Average mass370.402 Da
  • Monoisotopic mass370.164093 Da
  • ChemSpider ID2727106

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

6-amino-3-propyl-4-(2,3,4-trimethoxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-3-propyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-3-propyl-4-(2,3,4-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-3-propyl-4-(2,3,4-triméthoxyphényl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-amino-3-propyl-4-(2,3,4-trimethoxyphenyl)-2H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
MFCD02642518
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-1,4-dihydro-3-propyl-4-(2,3,4-trimethoxyphenyl)-
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-2,4-dihydro-3-propyl-4-(2,3,4-trimethoxyphenyl)- [ACD/Index Name]
354554-34-0 [RN]
6-AMINO-3-PR-4(2,3,4-TRI-MEO-PH)-1,4-DIHYDROPYRANO(2,3-C)PYRAZOLE-5-CARBONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2337/0098632 [DBID]
AM-807/13103056 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 580.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 305.0±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 97.4±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.79
    ACD/KOC (pH 5.5): 385.55
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.80
    ACD/KOC (pH 7.4): 385.68
    Polar Surface Area: 115 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 64.6±5.0 dyne/cm
    Molar Volume: 280.4±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-009 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):  1017
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  232.53 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 :   2.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.506E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -13.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6690
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9405  (months      )
   Biowin4 (Primary Survey Model) :   3.4628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4981
   Biowin6 (MITI Non-Linear Model):   0.1148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0391
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 15.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.4537 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.538 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.112E+004
      Log Koc:  4.493 

 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 = 0.566 (BCF = 3.678)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.351E+012  hours   (1.813E+011 days)
    Half-Life from Model Lake : 4.746E+013  hours   (1.978E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       2.97e-006       1.06         1000       
   Water     31.4            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.59e+003 hr

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