ChemSpider 2D Image | 8,8-Dimethyl-N-(3-methylbutyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-4-amine | C19H24N4O2

8,8-Dimethyl-N-(3-methylbutyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-4-amine

  • Molecular FormulaC19H24N4O2
  • Average mass340.419 Da
  • Monoisotopic mass340.189911 Da
  • ChemSpider ID1490656

More details:






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

8,8-Dimethyl-N-(3-methylbutyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
8,8-Dimethyl-N-(3-methylbutyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-4-amine [ACD/IUPAC Name]
8,8-Diméthyl-N-(3-méthylbutyl)-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
8H-Pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-4-amine, 7,10-dihydro-8,8-dimethyl-N-(3-methylbutyl)- [ACD/Index Name]
(8,8-Dimethyl-8,9-dihydro-6H-7,11-dioxa-2,4,10-triaza-benzo[b]fluoren-1-yl)-(3-methyl-butyl)-amine
899392-81-5 [RN]
N-isopentyl-8,8-dimethyl-8,10-dihydro-7H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-4-amine

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

ZINC02334823 [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: 517.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.8±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 654.82
    ACD/KOC (pH 5.5): 3583.36
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 671.20
    ACD/KOC (pH 7.4): 3673.03
    Polar Surface Area: 73 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 282.3±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) =  4.25
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  466.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  197.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.89E-009  (Modified Grain method)
        Subcooled liquid VP: 1.87E-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):  0.1279
           log Kow used: 4.25 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  110.91 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.70E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.012E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.25  (KowWin est)
      Log Kaw used:  -13.402  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.652
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1249
       Biowin2 (Non-Linear Model)     :   0.0002
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0163  (months      )
       Biowin4 (Primary Survey Model) :   3.0165  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4344
       Biowin6 (MITI Non-Linear Model):   0.0006
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7854
     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):  2.49E-005 Pa (1.87E-007 mm Hg)
      Log Koa (Koawin est  ): 17.652
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.12 
           Octanol/air (Koa) model:  1.1E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.813 
           Mackay model           :  0.906 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 133.4817 E-12 cm3/molecule-sec
          Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.962 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.092E+004
          Log Koc:  4.612 
    
     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 = 2.575 (BCF = 376.2)
           log Kow used: 4.25 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.114E+012  hours   (4.64E+010 days)
        Half-Life from Model Lake : 1.215E+013  hours   (5.062E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              42.58  percent
        Total biodegradation:        0.42  percent
        Total sludge adsorption:    42.16  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       3.18e-008       1.92         1000       
       Water     8.14            1.44e+003    1000       
       Soil      87.4            2.88e+003    1000       
       Sediment  4.46            1.3e+004     0          
         Persistence Time: 2.99e+003 hr
    
    
    
    
                        

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