ChemSpider 2D Image | 3,4-dehydrothiomorpholine-3-carboxylic acid | C5H7NO2S

3,4-dehydrothiomorpholine-3-carboxylic acid

  • Molecular FormulaC5H7NO2S
  • Average mass145.180 Da
  • Monoisotopic mass145.019745 Da
  • ChemSpider ID163623

More details:

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

2H-1,4-Thiazine-3-carboxylic acid, 5,6-dihydro- [ACD/Index Name]
3,4-dehydrothiomorpholine-3-carboxylic acid
5,6-Dihydro-2H-1,4-thiazin-3-carbonsäure [German] [ACD/IUPAC Name]
5,6-Dihydro-2H-1,4-thiazine-3-carboxylic acid [ACD/IUPAC Name]
Acide 5,6-dihydro-2H-1,4-thiazine-3-carboxylique [French] [ACD/IUPAC Name]
2H-1,4-Thiazine-5,6-dihydro-3-carboxylic acid
3,4-dehydro-1,4-thiomorpholine-3-carboxylate
3,4-dehydrothiomorpholine-3-carboxylate
3,4-dehydro-thiomorpholine-3-carboxylate
68006-11-1 [RN]
More...

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

C04445 [DBID]
CHEBI:27626 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 342.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.4±6.0 kJ/mol
Flash Point: 160.8±30.7 °C
Index of Refraction: 1.646
Molar Refractivity: 35.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -2.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 98.0±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00122  (Modified Grain method)
    Subcooled liquid VP: 0.00516 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):  8852
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.633E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -6.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7511
   Biowin2 (Non-Linear Model)     :   0.8307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2430  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0239  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5206
   Biowin6 (MITI Non-Linear Model):   0.5446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6628
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.688 Pa (0.00516 mm Hg)
  Log Koa (Koawin est  ): 8.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.36E-006 
       Octanol/air (Koa) model:  5.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000349 
       Octanol/air (Koa) model:  0.00404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2904 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.49
      Log Koc:  1.161 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.568E+005  hours   (6532 days)
    Half-Life from Model Lake :  1.71E+006  hours   (7.126E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0865          12.1         1000       
   Water     28.7            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 632 hr

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