ChemSpider 2D Image | 3-[(5-Isobutyl-2,2-dimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)amino]-1-propanol | C21H28N4O3

3-[(5-Isobutyl-2,2-dimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)amino]-1-propanol

  • Molecular FormulaC21H28N4O3
  • Average mass384.472 Da
  • Monoisotopic mass384.216156 Da
  • ChemSpider ID1530806

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

1-Propanol, 3-[[1,4-dihydro-2,2-dimethyl-5-(2-methylpropyl)-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl]amino]- [ACD/Index Name]
3-[(5-Isobutyl-2,2-dimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)amino]-1-propanol [ACD/IUPAC Name]
3-[(5-Isobutyl-2,2-dimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)amino]-1-propanol [German] [ACD/IUPAC Name]
3-[(5-Isobutyl-2,2-diméthyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)amino]-1-propanol [French] [ACD/IUPAC Name]
3-[(5-Isobutyl-2,2-dimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)amino]propan-1-ol
3-((5-isobutyl-2,2-dimethyl-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)amino)propan-1-ol
3-{[2,2-dimethyl-5-(2-methylpropyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl]amino}propan-1-ol
896066-06-1 [RN]
AC1M0J68
AGN-PC-0KBAJQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02430504 [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: 578.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 303.7±30.1 °C
    Index of Refraction: 1.627
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 170.23
    ACD/KOC (pH 5.5): 1349.48
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.07
    ACD/KOC (pH 7.4): 1443.34
    Polar Surface Area: 93 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 312.6±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-013  (Modified Grain method)
    Subcooled liquid VP: 1.75E-011 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):  0.1597
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  634.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.643E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -17.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0675
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0040  (months      )
   Biowin4 (Primary Survey Model) :   3.0139  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4188
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6530
 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):  2.33E-009 Pa (1.75E-011 mm Hg)
  Log Koa (Koawin est  ): 21.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+003 
       Octanol/air (Koa) model:  7.8E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.2547 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7445
      Log Koc:  3.872 

 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 = 1.597 (BCF = 39.55)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.208E+016  hours   (9.199E+014 days)
    Half-Life from Model Lake : 2.408E+017  hours   (1.004E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       1.88e-008       1.17         1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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