ChemSpider 2D Image | 3-Methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 4,5-dihydro-1,3-thiazol-2-ylcarbamate | C14H18N2O4S

3-Methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 4,5-dihydro-1,3-thiazol-2-ylcarbamate

  • Molecular FormulaC14H18N2O4S
  • Average mass310.369 Da
  • Monoisotopic mass310.098724 Da
  • ChemSpider ID170136

More details:

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

3-Methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 4,5-dihydro-1,3-thiazol-2-ylcarbamate [ACD/IUPAC Name]
3-Methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl-4,5-dihydro-1,3-thiazol-2-ylcarbamat [German] [ACD/IUPAC Name]
4,5-Dihydro-1,3-thiazol-2-ylcarbamate de 3-méthyl-2-oxo-1-oxaspiro[4.5]déc-3-én-4-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-(4,5-dihydro-2-thiazolyl)-, 3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl ester [ACD/Index Name]
103314-78-9 [RN]
1-Oxa-2-oxo-3-methyl-4-(thiazoline carbamoyl)spiro(4.5)decane
2-Methyl thiazoline carbamic 3-ester spirobutenolide
Oomtc-spirodecane

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 78.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 9.97
ACD/KOC (pH 5.5): 170.97
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 6.27
ACD/KOC (pH 7.4): 107.54
Polar Surface Area: 102 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 208.5±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  48.42
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -10.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6696
   Biowin2 (Non-Linear Model)     :   0.8773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2952
   Biowin6 (MITI Non-Linear Model):   0.1831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2460
 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):  8.44E-005 Pa (6.33E-007 mm Hg)
  Log Koa (Koawin est  ): 13.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  8.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5714 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.269 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1706
      Log Koc:  3.232 

 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 = 1.413 (BCF = 25.87)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+009  hours   (1.08E+008 days)
    Half-Life from Model Lake : 2.827E+010  hours   (1.178E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       8.67e-006       3.37         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement