ChemSpider 2D Image | (2R)-2-{(R)-Carboxy[(2-thienylacetyl)amino]methyl}-5-methylene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | C14H14N2O5S2

(2R)-2-{(R)-Carboxy[(2-thienylacetyl)amino]methyl}-5-methylene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

  • Molecular FormulaC14H14N2O5S2
  • Average mass354.401 Da
  • Monoisotopic mass354.034424 Da
  • ChemSpider ID10160179
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R)-2-{(R)-Carboxy[(2-thienylacetyl)amino]methyl}-5-methylen-5,6-dihydro-2H-1,3-thiazin-4-carbonsäure [German] [ACD/IUPAC Name]
(2R)-2-{(R)-Carboxy[(2-thienylacetyl)amino]methyl}-5-methylene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid [ACD/IUPAC Name]
(2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
2H-1,3-Thiazine-2-acetic acid, 4-carboxy-5,6-dihydro-5-methylene-α-[[2-(2-thienyl)acetyl]amino]-, (αR,2R)- [ACD/Index Name]
Acide (2R)-2-[(R)-carboxy{[2-(2-thiényl)acétyl]amino}méthyl]-5-méthylène-5,6-dihydro-2H-1,3-thiazine-4-carboxylique [French] [ACD/IUPAC Name]
CEP
CEPHALOTHIN GROUP

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 87.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): -3.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 67.4±7.0 dyne/cm
Molar Volume: 225.0±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-013  (Modified Grain method)
    Subcooled liquid VP: 1.12E-010 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):  38.54
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2046.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.102E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -15.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9890
   Biowin2 (Non-Linear Model)     :   0.9263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0161  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2445  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1096
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1598
 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):  1.49E-008 Pa (1.12E-010 mm Hg)
  Log Koa (Koawin est  ): 18.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  201 
       Octanol/air (Koa) model:  3.01E+005 
   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 = 117.2562 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  5271
      Log Koc:  3.722 

 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: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.559E+014  hours   (6.496E+012 days)
    Half-Life from Model Lake : 1.701E+015  hours   (7.086E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       1.76e-006       2.01         1000       
   Water     18.4            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.139           3.24e+003    0          
     Persistence Time: 756 hr




                    

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