ChemSpider 2D Image | 8,8-Dimethyl-5-propyl-3,6,8,9-tetrahydropyrano[4,3-d]pyrazolo[3,4-b]pyridin-1-amine | C14H20N4O

8,8-Dimethyl-5-propyl-3,6,8,9-tetrahydropyrano[4,3-d]pyrazolo[3,4-b]pyridin-1-amine

  • Molecular FormulaC14H20N4O
  • Average mass260.335 Da
  • Monoisotopic mass260.163696 Da
  • ChemSpider ID572252

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

8,8-Dimethyl-5-propyl-3,6,8,9-tetrahydropyrano[4,3-d]pyrazolo[3,4-b]pyridin-1-amin [German] [ACD/IUPAC Name]
8,8-Dimethyl-5-propyl-3,6,8,9-tetrahydropyrano[4,3-d]pyrazolo[3,4-b]pyridin-1-amine [ACD/IUPAC Name]
8,8-Diméthyl-5-propyl-3,6,8,9-tétrahydropyrano[4,3-d]pyrazolo[3,4-b]pyridin-1-amine [French] [ACD/IUPAC Name]
Pyrano[4,3-d]pyrazolo[3,4-b]pyridin-1-amine, 3,6,8,9-tetrahydro-8,8-dimethyl-5-propyl- [ACD/Index Name]
331234-47-0 [RN]
8,8-dimethyl-5-propyl-2,6,8,9-tetrahydropyrano[4,3-d]pyrazolo[3,4-b]pyridin-1-amine
8,8-Dimethyl-5-propyl-3,6,8,9-tetrahydro-7-oxa-2,3,4-triaza-cyclopenta[a]naphthalen-1-ylamine
8,8-dimethyl-5-propyl-8,9-dihydro-6H-pyrano[4,3-d]pyrazolo[5,4-b]pyridinylamine
AC1LCY8F
AGN-PC-0JUHPW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AL-281/36996252 [DBID]
BAS 00338388 [DBID]
MLS000030362 [DBID]
SMR000036496 [DBID]
ZINC04102583 [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: 459.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.4±27.3 °C
    Index of Refraction: 1.623
    Molar Refractivity: 76.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 1.72
    ACD/KOC (pH 5.5): 21.35
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 29.51
    ACD/KOC (pH 7.4): 365.67
    Polar Surface Area: 77 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 216.2±3.0 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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 5.57E-007 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):  485.7
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47444 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.688E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -12.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0321
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1184  (months      )
   Biowin4 (Primary Survey Model) :   3.0635  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2674
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4969
 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):  7.43E-005 Pa (5.57E-007 mm Hg)
  Log Koa (Koawin est  ): 14.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0404 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.593 
       Mackay model           :  0.764 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.3833 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.679 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1542
      Log Koc:  3.188 

 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 = 0.770 (BCF = 5.882)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.631E+011  hours   (1.096E+010 days)
    Half-Life from Model Lake : 2.871E+012  hours   (1.196E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       8.14e-008       1.21         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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