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ChemSpider 2D Image | N-Isobutyl-2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-amine | C19H24N4O2

N-Isobutyl-2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-amine

  • Molecular FormulaC19H24N4O2
  • Average mass340.419 Da
  • Monoisotopic mass340.189911 Da
  • ChemSpider ID1490221

More details:

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

2H-Pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-amine, 1,4-dihydro-2,2,5-trimethyl-N-(2-methylpropyl)- [ACD/Index Name]
N-Isobutyl-2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-amin [German] [ACD/IUPAC Name]
N-Isobutyl-2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-amine [ACD/IUPAC Name]
N-Isobutyl-2,2,5-triméthyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-amine [French] [ACD/IUPAC Name]
2,2,5-trimethyl-N-(2-methylpropyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-amine
2-methyl-N-(2,2,5-trimethyl-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8(2H,4H,9H)-ylidene)propan-1-amine
899388-23-9 [RN]

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

ZINC02333990 [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: 510.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.4±28.7 °C
    Index of Refraction: 1.626
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 521.05
    ACD/KOC (pH 5.5): 2998.84
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 561.69
    ACD/KOC (pH 7.4): 3232.72
    Polar Surface Area: 73 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 282.0±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) =  4.31

 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):  0.1145
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.06E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -13.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0702
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9414  (months      )
   Biowin4 (Primary Survey Model) :   2.9480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4506
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0877
 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  ): 17.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  1.52E+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 = 217.9958 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 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    :  3.744E+004
      Log Koc:  4.573 

 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 = 2.619 (BCF = 415.6)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.06E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+012  hours   (5.584E+010 days)
    Half-Life from Model Lake : 1.462E+013  hours   (6.092E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       2.62e-008       1.18         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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