ChemSpider 2D Image | 6'-Amino-3'-isopropyl-2-oxo-1,2-dihydro-2'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile | C17H15N5O2

6'-Amino-3'-isopropyl-2-oxo-1,2-dihydro-2'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile

  • Molecular FormulaC17H15N5O2
  • Average mass321.333 Da
  • Monoisotopic mass321.122589 Da
  • ChemSpider ID2858911

More details:

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

6'-Amino-3'-isopropyl-2-oxo-1,2-dihydro-2'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile [ACD/IUPAC Name]
Spiro[3H-indole-3,4'(2'H)-pyrano[2,3-c]pyrazole]-5'-carbonitrile, 6'-amino-1,2-dihydro-3'-(1-methylethyl)-2-oxo- [ACD/Index Name]
(3R)-6'-amino-2-oxo-3'-propan-2-ylspiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
352025-19-5 [RN]
6'-amino-2-oxo-3'-(propan-2-yl)-1,2-dihydro-2'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
6'-AMINO-2-OXO-3'-PROPAN-2-YLSPIRO[1H-INDOLE-3,4'-1H-PYRANO[2,3-C]PYRAZOLE]-5'-CARBONITRILE
6'-amino-2-oxo-3'-propan-2-ylspiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
6-amino-5-cyano-3-isopropyl-1,4-dihydro-2'-oxospiro(pyrano[2,3-c]pyrazole-4,3'-indoline)
AC1MUTUD
AGN-PC-0JYDOS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/14250132 [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: 682.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.3±31.5 °C
Index of Refraction: 1.709
Molar Refractivity: 84.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.52
ACD/KOC (pH 5.5): 609.02
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.38
ACD/KOC (pH 7.4): 607.51
Polar Surface Area: 117 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 84.7±5.0 dyne/cm
Molar Volume: 216.8±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-013  (Modified Grain method)
    Subcooled liquid VP: 1.24E-010 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):  1780
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19522 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 :   4.76E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.050E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -16.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2682
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0318  (months      )
   Biowin4 (Primary Survey Model) :   3.4228  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2745
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3329
 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):  1.65E-008 Pa (1.24E-010 mm Hg)
  Log Koa (Koawin est  ): 17.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  181 
       Octanol/air (Koa) model:  4.18E+004 
   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 =  84.7302 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.515 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.043750 E-17 cm3/molecule-sec
      Half-Life =    26.194 Days (at 7E11 mol/cm3)
   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    :  503.3
      Log Koc:  2.702 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.205E+015  hours   (9.187E+013 days)
    Half-Life from Model Lake : 2.405E+016  hours   (1.002E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.69e-008       3.01         1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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