ChemSpider 2D Image | (1R)-1-(6-Methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)ethyl phenylcarbamate | C14H14N4O2S

(1R)-1-(6-Methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)ethyl phenylcarbamate

  • Molecular FormulaC14H14N4O2S
  • Average mass302.352 Da
  • Monoisotopic mass302.083740 Da
  • ChemSpider ID1230328
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1R)-1-(6-Methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)ethyl phenylcarbamate [ACD/IUPAC Name]
(1R)-1-(6-Methyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)ethyl-phenylcarbamat [German] [ACD/IUPAC Name]
Phénylcarbamate de (1R)-1-(6-méthyl[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl)éthyle [French] [ACD/IUPAC Name]
Thiazolo[3,2-b][1,2,4]triazole-5-methanol, α,6-dimethyl-, phenylcarbamate (ester), (αR)- [ACD/Index Name]
[(1R)-1-(6-methyl-[1,3]thiazolo[2,3-e][1,2,4]triazol-5-yl)ethyl] N-phenylcarbamate
1170668-67-3 [RN]
GSK2210875
GSK-2210875

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

ZINC01404966 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.695
Molar Refractivity: 82.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.60
ACD/KOC (pH 5.5): 916.91
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.72
ACD/KOC (pH 7.4): 917.97
Polar Surface Area: 97 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 213.9±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-009  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  22.36
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -13.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8659
   Biowin2 (Non-Linear Model)     :   0.8910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4315  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1494
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0634
 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):  4.8E-005 Pa (3.6E-007 mm Hg)
  Log Koa (Koawin est  ): 16.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0625 
       Octanol/air (Koa) model:  3.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.693 
       Mackay model           :  0.833 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4319 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.748 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.649E+004
      Log Koc:  4.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.970E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.150  years  
  Kb Half-Life at pH 7:     111.504  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.758 (BCF = 57.26)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.242E+011  hours   (1.767E+010 days)
    Half-Life from Model Lake : 4.627E+012  hours   (1.928E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       7.51e-008       3.5          1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.429           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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