Found 14799 results

Search term: MF = 'C_{20}H_{26}N_{4}O_{3}'
ChemSpider 2D Image | 2-[(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]ethanol | C20H26N4O3

2-[(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]ethanol

  • Molecular FormulaC20H26N4O3
  • Average mass370.445 Da
  • Monoisotopic mass370.200500 Da
  • ChemSpider ID1498496

More details:

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

2-[(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]ethanol [ACD/IUPAC Name]
2-[(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]ethanol [German] [ACD/IUPAC Name]
2-[(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]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[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]
2-((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)ethanol
2-(5-Isobutyl-2,2-dimethyl-1,4-dihydro-2H-3,7-dioxa-6,9,11-triaza-benzo[c]fluoren-8-ylamino)-ethanol
2-{[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}ethanol
900264-54-2 [RN]
AC1M01KZ
AGN-PC-0KAP7T
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02351348 [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: 560.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 292.5±28.7 °C
    Index of Refraction: 1.636
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 204.45
    ACD/KOC (pH 5.5): 1541.49
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 217.22
    ACD/KOC (pH 7.4): 1637.82
    Polar Surface Area: 93 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 296.1±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-013  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  0.5112
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2104.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.899E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -17.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0742
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0350  (months      )
   Biowin4 (Primary Survey Model) :   3.0341  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4265
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6790
 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):  5.32E-009 Pa (3.99E-011 mm Hg)
  Log Koa (Koawin est  ): 21.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  564 
       Octanol/air (Koa) model:  3.36E+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 = 217.8416 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4036
      Log Koc:  3.606 

 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 = 1.219 (BCF = 16.56)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.882E+016  hours   (1.201E+015 days)
    Half-Life from Model Lake : 3.144E+017  hours   (1.31E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       6.25e-009       1.18         1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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