Found 489 results

Search term: MF = 'C_{21}H_{15}N_{5}O_{2}'
ChemSpider 2D Image | 6'-Amino-3'-(4-methylphenyl)-2-oxo-1,2-dihydro-2'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile | C21H15N5O2

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

  • Molecular FormulaC21H15N5O2
  • Average mass369.376 Da
  • Monoisotopic mass369.122589 Da
  • ChemSpider ID2584906

More details:

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

6'-Amino-3'-(4-methylphenyl)-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'-(4-methylphenyl)-2-oxo- [ACD/Index Name]
674807-34-2 [RN]
6'-amino-3'-(4-methylphenyl)-2-oxospiro[1H-indole-3,4'-2H-pyrano[2,3-c]pyrazole]-5'-carbonitrile
6'-amino-5'-cyano-3'-(4-methylphenyl)-1,2',3,4'-tetrahydrospiro(2H-indole-3,4'-pyrano[2,3-c]pyrazole)-2-one
AC1MO4KH
AKOS003682018
AKOS005710300
MCULE-9469653452
MolPort-000-756-908
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/42004859 [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: 783.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 114.0±3.0 kJ/mol
    Flash Point: 427.8±32.9 °C
    Index of Refraction: 1.764
    Molar Refractivity: 100.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.06
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 172.63
    ACD/KOC (pH 5.5): 1389.69
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 171.57
    ACD/KOC (pH 7.4): 1381.22
    Polar Surface Area: 117 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 92.7±5.0 dyne/cm
    Molar Volume: 242.3±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8E-016  (Modified Grain method)
    Subcooled liquid VP: 8.57E-013 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):  170.2
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  599.07 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 :   2.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.513E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -18.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2453
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9256  (months      )
   Biowin4 (Primary Survey Model) :   3.3535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2148
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8459
 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):  1.14E-010 Pa (8.57E-013 mm Hg)
  Log Koa (Koawin est  ): 19.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+004 
       Octanol/air (Koa) model:  6.92E+006 
   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 =  86.7441 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.480 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    :  6234
      Log Koc:  3.795 

 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 = 0.363 (BCF = 2.305)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.41E+016  hours   (2.254E+015 days)
    Half-Life from Model Lake : 5.902E+017  hours   (2.459E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       4.49e-007       2.95         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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