ChemSpider 2D Image | 2-(2,7-Dimethyl-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl)ethyl hexanoate | C18H24N4O2S

2-(2,7-Dimethyl-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl)ethyl hexanoate

  • Molecular FormulaC18H24N4O2S
  • Average mass360.474 Da
  • Monoisotopic mass360.161987 Da
  • ChemSpider ID143531

More details:

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

2-(2,7-Dimethyl-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl)ethyl hexanoate [ACD/IUPAC Name]
2-(2,7-Dimethyl-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl)ethyl-hexanoat [German] [ACD/IUPAC Name]
Hexanoate de 2-(2,7-diméthyl-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl)éthyle [French] [ACD/IUPAC Name]
Hexanoic acid, 2-(2,7-dimethyl-5H-pyrimido[4,5-d]thiazolo[3,2-a]pyrimidin-8-yl)ethyl ester [ACD/Index Name]
94617-29-5 [RN]
Hexanoic acid, 2-(2,7-dimethyl-5H-pyrimido(4,5-d)thiazolo(3,2-α)pyrimidin-8-yl)ethyl ester
Thiochrome caproate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 512.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.5±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 100.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 327.79
ACD/KOC (pH 5.5): 2190.87
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 332.14
ACD/KOC (pH 7.4): 2219.97
Polar Surface Area: 93 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 277.4±7.0 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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-009  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  161.9
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2059.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -11.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9132
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7663  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2748
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2125
 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):  3.23E-005 Pa (2.42E-007 mm Hg)
  Log Koa (Koawin est  ): 14.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.093 
       Octanol/air (Koa) model:  82.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9120 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.412 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.511E+004
      Log Koc:  4.400 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.579 (BCF = 37.92)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+010  hours   (6.975E+008 days)
    Half-Life from Model Lake : 1.826E+011  hours   (7.61E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       6.74e-006       1.61         1000       
   Water     17              360          1000       
   Soil      82.8            720          1000       
   Sediment  0.263           3.24e+003    0          
     Persistence Time: 773 hr

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