ChemSpider 2D Image | 6'-Amino-4-tert-butyl-3'-(methoxymethyl)-2'H-spiro[cyclohexane-1,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile | C18H26N4O2

6'-Amino-4-tert-butyl-3'-(methoxymethyl)-2'H-spiro[cyclohexane-1,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile

  • Molecular FormulaC18H26N4O2
  • Average mass330.425 Da
  • Monoisotopic mass330.205566 Da
  • ChemSpider ID817961

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

6'-Amino-3'-(methoxymethyl)-4-(2-methyl-2-propanyl)-2'H-spiro[cyclohexane-1,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile [ACD/IUPAC Name]
6'-Amino-4-tert-butyl-3'-(methoxymethyl)-2'H-spiro[cyclohexane-1,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
spiro[cyclohexane-1,4'(1'H)-pyrano[2,3-c]pyrazole]-5'-carbonitrile, 6'-amino-4-(1,1-dimethylethyl)-3'-(methoxymethyl)-
Spiro[cyclohexane-1,4'(2'H)-pyrano[2,3-c]pyrazole]-5'-carbonitrile, 6'-amino-4-(1,1-dimethylethyl)-3'-(methoxymethyl)- [ACD/Index Name]
354556-77-7 [RN]
6-amino-10-(tert-butyl)-3-(methoxymethyl)spiro[4H-pyrano[2,3-c]pyrazole-4,4'-cyclohexane]-5-carbonitrile
6-amino-1'-tert-butyl-3-(methoxymethyl)-2,4-dihydrospiro(pyrano[2,3-c]pyrazole-4,4'-cyclohexane)-5-carbonitrile
6'-amino-4-tert-butyl-3'-(methoxymethyl)-1'H-spiro[cyclohexane-1,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
6-amino-4'-tert-butyl-3-(methoxymethyl)spiro[2H-pyrano[2,3-c]pyrazole-4,1'-cyclohexane]-5-carbonitrile
AC1LIWVQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/37225010 [DBID]
BAS 07417442 [DBID]
ZINC00535233 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 547.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.1±30.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 90.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 360.39
    ACD/KOC (pH 5.5): 2353.52
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 360.46
    ACD/KOC (pH 7.4): 2353.98
    Polar Surface Area: 97 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 56.2±5.0 dyne/cm
    Molar Volume: 273.7±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-010  (Modified Grain method)
    Subcooled liquid VP: 4.49E-008 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):  196.5
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7728.3 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 :   5.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -10.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4678
   Biowin2 (Non-Linear Model)     :   0.3642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9200  (months      )
   Biowin4 (Primary Survey Model) :   3.1096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2033
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5005
 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):  5.99E-006 Pa (4.49E-008 mm Hg)
  Log Koa (Koawin est  ): 13.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.501 
       Octanol/air (Koa) model:  5.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.8511 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.531 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): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  849.6
      Log Koc:  2.929 

 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 = 1.427 (BCF = 26.73)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.829E+009  hours   (7.619E+007 days)
    Half-Life from Model Lake : 1.995E+010  hours   (8.312E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       8.74e-005       3.05         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


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