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Search term: MF = 'C_{16}H_{20}N_{4}O'
ChemSpider 2D Image | 6-Amino-4-(3-cyclohexen-1-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C16H20N4O

6-Amino-4-(3-cyclohexen-1-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC16H20N4O
  • Average mass284.356 Da
  • Monoisotopic mass284.163696 Da
  • ChemSpider ID2156314

More details:

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

6-Amino-4-(3-cyclohexen-1-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(3-cyclohexen-1-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(3-cyclohexén-1-yl)-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(3-cyclohexen-1-yl)-2,4-dihydro-3-propyl- [ACD/Index Name]
337500-34-2 [RN]
6-amino-4-(cyclohex-3-en-1-yl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-AMINO-4-CYCLOHEX-3-EN-1-YL-3-PROPYL-1,4-DIHYDROPYRANO[2,3-C]PYRAZOLE-5-CARBONITRILE
6-amino-4-cyclohex-3-en-1-yl-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

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

BAS 01369655 [DBID]
IFLab1_004170 [DBID]
MLS000102949 [DBID]
MLS000109557 [DBID]
SMR000015518 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.3±30.1 °C
Index of Refraction: 1.610
Molar Refractivity: 79.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.36
ACD/KOC (pH 5.5): 860.26
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.44
ACD/KOC (pH 7.4): 861.03
Polar Surface Area: 88 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 228.3±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-007 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):  243.2
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1595.5 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 :   3.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.231E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -8.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3142
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2347
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4670
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 11.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1319 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.943 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.284374 E-17 cm3/molecule-sec
      Half-Life =     0.056 Days (at 7E11 mol/cm3)
      Half-Life =      1.356 Hrs
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4197
      Log Koc:  3.623 

 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 = 1.587 (BCF = 38.66)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.001E+007  hours   (1.25E+006 days)
    Half-Life from Model Lake : 3.274E+008  hours   (1.364E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00282         0.789        1000       
   Water     13.5            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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