ChemSpider 2D Image | PCNOTAXIME GROUP | C14H15N5O6S2

PCNOTAXIME GROUP

  • Molecular FormulaC14H15N5O6S2
  • Average mass413.429 Da
  • Monoisotopic mass413.046387 Da
  • ChemSpider ID4883430

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-2-[(R)-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylen-5,6-dihydro-2H-1,3-thiazin-4-carbonsäure [German] [ACD/IUPAC Name]
(2R)-2-[(R)-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-methylene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid [ACD/IUPAC Name]
2H-1,3-Thiazine-2-acetic acid, α-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-4-carboxy-5,6-dihydro-5-methylene-, (αR,2R)- [ACD/Index Name]
Acide (2R)-2-[(R)-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}(carboxy)méthyl]-5-méthylène-5,6-dihydro-2H-1,3-thiazine-4-carboxylique [French] [ACD/IUPAC Name]
PCNOTAXIME GROUP
(2r)-2-[(1r)-1-{[(2z)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-(Methoxyimino)acetyl]amino}-2-Oxoethyl]-5-Methylidene-5,6-Dihydro-2h-1,3-Thiazine-4-Carboxylic Acid
(2R)-2-[(R)-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido](carboxy)methyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
(2r)-2-[(R)-{[(2z)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-(Methoxyimino)acetyl]amino}(Carboxy)methyl]-5-Methylidene-5,6-Dihydro-2h-1,3-Thiazine-4-Carboxylic Acid
CE4
CEF
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.756
Molar Refractivity: 97.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -3.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 230 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 77.8±7.0 dyne/cm
Molar Volume: 236.7±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-016  (Modified Grain method)
    Subcooled liquid VP: 6.35E-013 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):  6.562
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22480 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.057E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -22.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.3119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8256  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1195  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1840
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2045
 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):  8.47E-011 Pa (6.35E-013 mm Hg)
  Log Koa (Koawin est  ): 25.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E+004 
       Octanol/air (Koa) model:  5.11E+012 
   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 =  97.9528 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.310 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    :  8580
      Log Koc:  3.933 

 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: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.448E+020  hours   (3.937E+019 days)
    Half-Life from Model Lake : 1.031E+022  hours   (4.295E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       6.85e-011       2.36         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.297           3.24e+003    0          
     Persistence Time: 775 hr

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