ChemSpider 2D Image | 6-Amino-4-(3-methoxyphenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C15H14N4O2

6-Amino-4-(3-methoxyphenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC15H14N4O2
  • Average mass282.297 Da
  • Monoisotopic mass282.111664 Da
  • ChemSpider ID2092076

More details:

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

6-Amino-4-(3-methoxyphenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(3-methoxyphenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(3-méthoxyphényl)-3-méthyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
6-Amino-4-(3-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-1,4-dihydro-4-(3-methoxyphenyl)-3-methyl- [ACD/Index Name]
pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-2,4-dihydro-4-(3-methoxyphenyl)-3-methyl-
(4R)-6-Amino-4-(3-methoxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
300388-53-8 [RN]
328261-41-2 [RN]
6-amino-4-(3-methoxyphenyl)-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

A1688/0072114 [DBID]
AG-205/12010072 [DBID]
BAS 01108026 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 562.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.7±30.1 °C
Index of Refraction: 1.659
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.61
ACD/KOC (pH 5.5): 373.81
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.71
ACD/KOC (pH 7.4): 375.15
Polar Surface Area: 97 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 73.1±5.0 dyne/cm
Molar Volume: 204.4±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-010  (Modified Grain method)
    Subcooled liquid VP: 6.61E-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):  7639
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9491.5 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 :   4.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.943E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -11.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4471
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4327
   Biowin6 (MITI Non-Linear Model):   0.1235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4550
 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):  8.81E-006 Pa (6.61E-008 mm Hg)
  Log Koa (Koawin est  ): 12.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  2.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4832 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 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): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.3
      Log Koc:  2.923 

 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 = 0.248 (BCF = 1.771)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.342E+010  hours   (9.759E+008 days)
    Half-Life from Model Lake : 2.555E+011  hours   (1.065E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       9.96e-006       2.07         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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