ChemSpider 2D Image | 2-{[2,2,5-Trimethyl-10-(methylsulfanyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}ethanol | C18H22N4O2S2

2-{[2,2,5-Trimethyl-10-(methylsulfanyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}ethanol

  • Molecular FormulaC18H22N4O2S2
  • Average mass390.523 Da
  • Monoisotopic mass390.118408 Da
  • ChemSpider ID4360355

More details:

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

2-{[2,2,5-Trimethyl-10-(methylsulfanyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}ethanol [ACD/IUPAC Name]
2-{[2,2,5-Trimethyl-10-(methylsulfanyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[2,2,5-Triméthyl-10-(méthylsulfanyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-8-yl]amino}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[1,4-dihydro-2,2,5-trimethyl-10-(methylthio)-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-yl]amino]- [ACD/Index Name]
2-((2,2,5-trimethyl-10-(methylthio)-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(2H,4H,9H)-ylidene)amino)ethanol
836626-93-8 [RN]
AGN-PC-0LO57O
AKOS001775477
CCG-124992
MCULE-9755753741
More...

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

ZINC05055140 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 665.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.8±3.0 kJ/mol
    Flash Point: 356.0±34.3 °C
    Index of Refraction: 1.704
    Molar Refractivity: 108.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 293.14
    ACD/KOC (pH 5.5): 1986.39
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 316.22
    ACD/KOC (pH 7.4): 2142.77
    Polar Surface Area: 134 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 76.7±5.0 dyne/cm
    Molar Volume: 278.1±5.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-014  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  2.061
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1354.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.707E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -17.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0899
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7765  (months      )
   Biowin4 (Primary Survey Model) :   2.9864  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3805
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0530
 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):  6.83E-010 Pa (5.12E-012 mm Hg)
  Log Koa (Koawin est  ): 19.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+003 
       Octanol/air (Koa) model:  1.15E+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 =  74.0401 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.734 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    :  383.1
      Log Koc:  2.583 

 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 = 0.562 (BCF = 3.648)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.323E+015  hours   (3.051E+014 days)
    Half-Life from Model Lake : 7.989E+016  hours   (3.329E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       2.5e-007        3.47         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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