Found 5742 results

Search term: MF = 'C_{15}H_{11}N_{5}O_{2}'
ChemSpider 2D Image | 6'-amino-3'-methyl-2-oxo-1H,2'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile | C15H11N5O2

6'-amino-3'-methyl-2-oxo-1H,2'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile

  • Molecular FormulaC15H11N5O2
  • Average mass293.280 Da
  • Monoisotopic mass293.091278 Da
  • ChemSpider ID2091713

More details:

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

6'-Amino-3'-methyl-2-oxo-1,2-dihydro-2'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile [ACD/IUPAC Name]
6'-amino-3'-methyl-2-oxo-1H,2'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
Spiro[3H-indole-3,4'(2'H)-pyrano[2,3-c]pyrazole]-5'-carbonitrile, 6'-amino-1,2-dihydro-3'-methyl-2-oxo- [ACD/Index Name]
106536-38-3 [RN]
3'-amino-7'-methyl-2-oxo-1,2-dihydro-5'H-spiro[indole-3,1'-pyrano[2,3-c]pyrazole]-2'-carbonitrile
6′-Amino-3′-methyl-2-oxo-1′H-spiro[indoline-3,4′-pyrano[2,3-c]pyrazole]-5′-carbonitrile
6-amino-3-methyl-11-oxospiro[4H-pyrano[2,3-c]pyrazole-4,3'-indoline]-5-carboni trile
6-amino-3-methyl-11-oxospiro[4H-pyrano[2,3-c]pyrazole-4,3'-indoline]-5-carbonitrile
6-amino-3-methyl-2'-oxo-1,1',3',4-tetrahydrospiro(pyrano[2,3-c]pyrazole-4,3'-[2'H]-indole)-5-carbonitrile
6'-amino-3'-methyl-2-oxo-1'H-spiro[indoline-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
More...

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

A0534/0024623 [DBID]
A2128/0089351 [DBID]
BAS 07415686 [DBID]
ChemDiv1_002446 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 718.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 388.1±32.9 °C
Index of Refraction: 1.757
Molar Refractivity: 75.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.89
ACD/KOC (pH 5.5): 274.33
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.86
ACD/KOC (pH 7.4): 273.79
Polar Surface Area: 117 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 98.9±5.0 dyne/cm
Molar Volume: 183.8±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-012  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  760.5
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2608e+005 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 :   2.70E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.343E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -16.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2815
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0938  (months      )
   Biowin4 (Primary Survey Model) :   3.4633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4084
   Biowin6 (MITI Non-Linear Model):   0.0694
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4642
 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):  4.35E-008 Pa (3.26E-010 mm Hg)
  Log Koa (Koawin est  ): 16.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69 
       Octanol/air (Koa) model:  9.27E+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 =  82.5917 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.554 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    :  165
      Log Koc:  2.218 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.714E+015  hours   (1.547E+014 days)
    Half-Life from Model Lake : 4.051E+016  hours   (1.688E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.42e-008       3.09         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

Click to predict properties on the Chemicalize site


Advertisement