ChemSpider 2D Image | 6-Amino-4-(2,4-dichlorophenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C16H14Cl2N4O

6-Amino-4-(2,4-dichlorophenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC16H14Cl2N4O
  • Average mass349.215 Da
  • Monoisotopic mass348.054474 Da
  • ChemSpider ID2726270

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

6-Amino-4-(2,4-dichlorophenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(2,4-dichlorophényl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-4-(2,4-dichlorphenyl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(2,4-dichlorophenyl)-1,4-dihydro-3-propyl-
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(2,4-dichlorophenyl)-2,4-dihydro-3-propyl- [ACD/Index Name]
312266-96-9 [RN]
6-amino-4-(2,4-dichlorophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-4-(2,4-dichloro-phenyl)-3-propyl-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-4-(2,4-dichlorophenyl)-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
AC1MR0V5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1692/0072210 [DBID]
AG-205/37106038 [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: 560.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.0±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 87.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1271.50
    ACD/KOC (pH 5.5): 5802.72
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1271.86
    ACD/KOC (pH 7.4): 5804.35
    Polar Surface Area: 88 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 73.6±5.0 dyne/cm
    Molar Volume: 236.8±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-011  (Modified Grain method)
    Subcooled liquid VP: 7.67E-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):  41.47
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.953 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 :   6.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.493E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -10.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9185
   Biowin2 (Non-Linear Model)     :   0.9599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7485  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0052
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1562
 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):  1.02E-006 Pa (7.67E-009 mm Hg)
  Log Koa (Koawin est  ): 13.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93 
       Octanol/air (Koa) model:  23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1260 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.755 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): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.124E+004
      Log Koc:  4.051 

 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 = 1.935 (BCF = 86.03)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+009  hours   (6.626E+007 days)
    Half-Life from Model Lake : 1.735E+010  hours   (7.229E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.000214        3.39         1000       
   Water     5.03            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.438           3.89e+004    0          
     Persistence Time: 7.42e+003 hr

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