ChemSpider 2D Image | N~6~-[Carboxy(4-carboxy-5-formyl-3,6-dihydro-2H-1,3-thiazin-2-yl)methyl]-6-oxolysine | C14H19N3O8S

N6-[Carboxy(4-carboxy-5-formyl-3,6-dihydro-2H-1,3-thiazin-2-yl)methyl]-6-oxolysine

  • Molecular FormulaC14H19N3O8S
  • Average mass389.381 Da
  • Monoisotopic mass389.089294 Da
  • ChemSpider ID149919

More details:

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

Lysine, N6-[carboxy(4-carboxy-5-formyl-3,6-dihydro-2H-1,3-thiazin-2-yl)methyl]-6-oxo- [ACD/Index Name]
N6-[Carboxy(4-carboxy-5-formyl-3,6-dihydro-2H-1,3-thiazin-2-yl)methyl]-6-oxolysin [German] [ACD/IUPAC Name]
N6-[Carboxy(4-carboxy-5-formyl-3,6-dihydro-2H-1,3-thiazin-2-yl)methyl]-6-oxolysine [ACD/IUPAC Name]
N6-[Carboxy(4-carboxy-5-formyl-3,6-dihydro-2H-1,3-thiazin-2-yl)méthyl]-6-oxolysine [French] [ACD/IUPAC Name]
2H-1,3-Thiazine-2-acetic acid, α-((5-amino-5-carboxy-1-oxopentyl)amino)-4-carboxy-5-formyl-3,6-dihydro-, stereoisomer
56136-29-9 [RN]
5-Amino-5-carboxyvaleramido-(5-formyl-4-carboxy-2H,3H,6H-tetrahydro-1,3-thiazinyl)glycine
Cephalosporate C2
Cephalosporate C-2

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

Density: 1.6±0.1 g/cm3
Boiling Point: 822.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 129.8±6.0 kJ/mol
Flash Point: 451.2±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -5.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 221 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 91.5±3.0 dyne/cm
Molar Volume: 244.0±3.0 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) =  -3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-017  (Modified Grain method)
    Subcooled liquid VP: 4.77E-014 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):  1449
       log Kow used: -3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.526E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.50  (KowWin est)
  Log Kaw used:  -27.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5827
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4495  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.9313  (hours       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7809
   Biowin6 (MITI Non-Linear Model):   0.2582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9714
 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):  6.36E-012 Pa (4.77E-014 mm Hg)
  Log Koa (Koawin est  ): 23.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E+005 
       Octanol/air (Koa) model:  1.98E+011 
   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 = 328.6086 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.436 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   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    :  681.5
      Log Koc:  2.833 

 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: -3.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.202E+026  hours   (5.009E+024 days)
    Half-Life from Model Lake : 1.311E+027  hours   (5.465E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.86e-014       0.777        1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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