ChemSpider 2D Image | 6'-Amino-3'-butyl-1-methyl-2'H-spiro[piperidine-4,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile | C16H23N5O

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

  • Molecular FormulaC16H23N5O
  • Average mass301.387 Da
  • Monoisotopic mass301.190247 Da
  • ChemSpider ID1517076

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

6'-Amino-3'-butyl-1-methyl-2'H-spiro[piperidine-4,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile [ACD/IUPAC Name]
Spiro[piperidine-4,4'(2'H)-pyrano[2,3-c]pyrazole]-5'-carbonitrile, 6'-amino-3'-butyl-1-methyl- [ACD/Index Name]
626228-50-0 [RN]
6-amino-3-butyl-1'-methyl-2,4-dihydrospiro(pyrano[2,3-c]pyrazole-4,4'-piperidine)-5-carbonitrile
6-amino-3-butyl-1'-methylspiro[2H-pyrano[2,3-c]pyrazole-4,4'-piperidine]-5-carbonitrile
AC1M0GR3
AGN-PC-0KB19L
AKOS003682511
CCG-116233
HMS1373L17
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/41929005 [DBID]
ChemDiv2_001667 [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: 551.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.0±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 83.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): -0.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.73
    Polar Surface Area: 91 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 64.2±5.0 dyne/cm
    Molar Volume: 240.6±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-010  (Modified Grain method)
    Subcooled liquid VP: 6.64E-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):  3888
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6302e+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 :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.313E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9707
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1736  (months      )
   Biowin4 (Primary Survey Model) :   3.2272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2213
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2444
 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):  8.85E-006 Pa (6.64E-008 mm Hg)
  Log Koa (Koawin est  ): 13.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.339 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.8969 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 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): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2771
      Log Koc:  3.443 

 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 = 0.413 (BCF = 2.588)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.68E+010  hours   (4.033E+009 days)
    Half-Life from Model Lake : 1.056E+012  hours   (4.4E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.87e-006       1.57         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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