ChemSpider 2D Image | 6-amino-4-(2,3-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile | C21H18N4O3

6-amino-4-(2,3-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

  • Molecular FormulaC21H18N4O3
  • Average mass374.393 Da
  • Monoisotopic mass374.137878 Da
  • ChemSpider ID2391232

More details:

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

6-amino-4-(2,3-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
6-Amino-4-(2,3-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazol-5-carbonitril [German] [ACD/IUPAC Name]
6-Amino-4-(2,3-dimethoxyphenyl)-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [ACD/IUPAC Name]
6-Amino-4-(2,3-diméthoxyphényl)-3-phényl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(2,3-dimethoxyphenyl)-1,4-dihydro-3-phenyl-
Pyrano[2,3-c]pyrazole-5-carbonitrile, 6-amino-4-(2,3-dimethoxyphenyl)-2,4-dihydro-3-phenyl- [ACD/Index Name]
315246-21-0 [RN]
488827-31-2 [RN]
6-Amino-4-(2,3-dimethoxy-phenyl)-3-phenyl-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-4-[2,3-bis(methyloxy)phenyl]-3-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/14146179 [DBID]
BAS 02165912 [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: 626.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.8±3.0 kJ/mol
Flash Point: 332.8±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 101.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 98.09
ACD/KOC (pH 5.5): 927.28
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.09
ACD/KOC (pH 7.4): 927.28
Polar Surface Area: 106 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 269.0±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-013  (Modified Grain method)
    Subcooled liquid VP: 9.86E-011 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):  466
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.914 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 :   1.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.055E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -14.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6086
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0867  (months      )
   Biowin4 (Primary Survey Model) :   3.4534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3457
   Biowin6 (MITI Non-Linear Model):   0.0430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7617
 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):  1.31E-008 Pa (9.86E-011 mm Hg)
  Log Koa (Koawin est  ): 16.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  228 
       Octanol/air (Koa) model:  3.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.6772 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.082 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.376E+004
      Log Koc:  4.805 

 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 = 0.849 (BCF = 7.068)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.548E+012  hours   (2.729E+011 days)
    Half-Life from Model Lake : 7.144E+013  hours   (2.977E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       1.96e-005       2.12         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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