ChemSpider 2D Image | MFCD00475798 | C14H11ClN4O

MFCD00475798

  • Molecular FormulaC14H11ClN4O
  • Average mass286.716 Da
  • Monoisotopic mass286.062134 Da
  • ChemSpider ID2092077

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

6-Amino-4-(2-chlorophenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(2-chlorophényl)-3-méthyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-amino-4-(2-chlorophenyl)-3-methyl-2H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-4-(2-chlorphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
MFCD00475798
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(2-chlorophenyl)-2,4-dihydro-3-methyl- [ACD/Index Name]
340811-53-2 [RN]
6-AMINO-4-(2-CHLOROPHENYL)-3-ME-1,4-DIHYDROPYRANO(2,3-C)PYRAZOLE-5-CARBONITRILE
6-Amino-4-(2-chloro-phenyl)-3-methyl-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-4-(2-chlorophenyl)-3-methyl-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1688/0072116 [DBID]
BAS 00758711 [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: 542.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.689
Molar Refractivity: 73.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.26
ACD/KOC (pH 5.5): 852.71
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.30
ACD/KOC (pH 7.4): 853.05
Polar Surface Area: 88 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 78.8±5.0 dyne/cm
Molar Volume: 193.4±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.8E-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):  2378
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4164.6 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 :   5.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.824E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -10.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1307
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0932  (months      )
   Biowin4 (Primary Survey Model) :   3.1869  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2301
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0457
 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):  1.17E-005 Pa (8.8E-008 mm Hg)
  Log Koa (Koawin est  ): 12.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.256 
       Octanol/air (Koa) model:  0.703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2866 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.801 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): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1947
      Log Koc:  3.289 

 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 = 0.682 (BCF = 4.809)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+009  hours   (7.838E+007 days)
    Half-Life from Model Lake : 2.052E+010  hours   (8.551E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       6.12e-005       3.47         1000       
   Water     27.9            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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