ChemSpider 2D Image | 6'-Amino-3'-methyl-2'H-spiro[cyclohexane-1,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile | C13H16N4O

6'-Amino-3'-methyl-2'H-spiro[cyclohexane-1,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile

  • Molecular FormulaC13H16N4O
  • Average mass244.292 Da
  • Monoisotopic mass244.132416 Da
  • ChemSpider ID528825

More details:

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

300839-23-0 [RN]
6'-Amino-3'-methyl-2'H-spiro[cyclohexane-1,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile [ACD/IUPAC Name]
spiro[cyclohexane-1,4'(1'H)-pyrano[2,3-c]pyrazole]-5'-carbonitrile, 6'-amino-3'-methyl-
Spiro[cyclohexane-1,4'(2'H)-pyrano[2,3-c]pyrazole]-5'-carbonitrile, 6'-amino-3'-methyl- [ACD/Index Name]
132814-02-9 [RN]
6'-amino-3'-methyl-1'H-spiro[cyclohexane-1,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
6-amino-3-methyl-2h-spiro[cyclohexane-1,4-pyrano[2,3-c]pyrazole]-5-carbonitrile
6-amino-3-methyl-4-spirocyclohexylpyrano[2,3-c]pyrazole-5-carbonitrile
6-amino-3-methylspiro[2H-pyrano[2,3-c]pyrazole-4,1'-cyclohexane]-5-carbonitrile
6-amino-3-methylspiro[4H-pyrano[2,3-c]pyrazole-4,1'-cyclohexane]-5-carbonitril e
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-777/11655043 [DBID]
UNM000000702301 [DBID]
ZINC00134172 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.4±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 65.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.40
ACD/KOC (pH 5.5): 508.58
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.44
ACD/KOC (pH 7.4): 509.06
Polar Surface Area: 88 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 185.4±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  4524
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57305 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 :   1.60E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -9.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0947
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4932
   Biowin6 (MITI Non-Linear Model):   0.2033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1147
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.0211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.628 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7612 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.717 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): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  614
      Log Koc:  2.788 

 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 = 0.646 (BCF = 4.426)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.719E+007  hours   (2.383E+006 days)
    Half-Life from Model Lake : 6.239E+008  hours   (2.6E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000341        3.42         1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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