ChemSpider 2D Image | 2,2'-[(2,2,5-Trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)imino]diethanol | C19H24N4O4

2,2'-[(2,2,5-Trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)imino]diethanol

  • Molecular FormulaC19H24N4O4
  • Average mass372.418 Da
  • Monoisotopic mass372.179749 Da
  • ChemSpider ID1493679

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

2,2'-[(2,2,5-Trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)imino]diethanol [ACD/IUPAC Name]
2,2'-[(2,2,5-Trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)imino]diethanol [German] [ACD/IUPAC Name]
2,2'-[(2,2,5-Triméthyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)imino]diéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2'-[(1,4-dihydro-2,2,5-trimethyl-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)imino]bis- [ACD/Index Name]
2,2'-((2,2,5-trimethyl-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)azanediyl)diethanol
2-[(2-Hydroxy-ethyl)-(2,2,5-trimethyl-1,4-dihydro-2H-3,7-dioxa-6,9,11-triaza-benzo[c]fluoren-8-yl)-amino]-ethanol
2-[(2-hydroxyethyl)(2,2,5-trimethyl-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-8-yl)amino]ethanol
899406-40-7 [RN]
AC1LZOZ9
AGN-PC-0KAM7R
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02341440 [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: 599.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 316.2±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 103.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.03
    ACD/KOC (pH 5.5): 179.33
    ACD/LogD (pH 7.4): 1.64
    ACD/BCF (pH 7.4): 10.41
    ACD/KOC (pH 7.4): 186.12
    Polar Surface Area: 105 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 67.2±3.0 dyne/cm
    Molar Volume: 278.7±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-015  (Modified Grain method)
    Subcooled liquid VP: 1.47E-012 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):  8.111
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.706E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -18.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2605
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0708  (months      )
   Biowin4 (Primary Survey Model) :   2.9811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0475
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2162
 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):  1.96E-010 Pa (1.47E-012 mm Hg)
  Log Koa (Koawin est  ): 20.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E+004 
       Octanol/air (Koa) model:  3.01E+007 
   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 = 239.7442 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 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    :  98.1
      Log Koc:  1.992 

 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 = 0.126 (BCF = 1.336)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.807E+016  hours   (2.836E+015 days)
    Half-Life from Model Lake : 7.425E+017  hours   (3.094E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  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       1.18e-007       1.07         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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