ChemSpider 2D Image | carpetimycin B | C14H18N2O9S2

carpetimycin B

  • Molecular FormulaC14H18N2O9S2
  • Average mass422.431 Da
  • Monoisotopic mass422.045380 Da
  • ChemSpider ID7852674

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5R,6R)-3-{(R)-[(E)-2-Acetamidovinyl]sulfinyl}-7-oxo-6-[2-(sulfooxy)-2-propanyl]-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(5R,6R)-3-{(R)-[(E)-2-Acetamidovinyl]sulfinyl}-7-oxo-6-[2-(sulfooxy)-2-propanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[(R)-[(1R,E)-2-(acetylamino)ethenyl]sulfinyl]-6-[1-methyl-1-(sulfooxy)ethyl]-7-oxo-, (5R,6R)- [ACD/Index Name]
Acide (5R,6R)-3-{(R)-[(E)-2-acétamidovinyl]sulfinyl}-7-oxo-6-[2-(sulfooxy)-2-propanyl]-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
carpetimycin B
(5R,6R)-3-[(R)-[(E)-2-acetamidoethenyl]sulfinyl]-7-oxo-6-(2-sulfooxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
(5R,6R)-3-[(R)-[(E)-2-acetamidovinyl]sulfinyl]-6-(1-methyl-1-sulfooxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
(5R,6R)-3-[(R)-[(E)-2-acetamidovinyl]sulfinyl]-6-(1-methyl-1-sulfooxy-ethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
(5R,6R)-3-[(R)-[(E)-2-acetamidovinyl]sulfinyl]-7-keto-6-(1-methyl-1-sulfoxy-ethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-(acetylamino)ethenyl)sulfinyl)-6-(1-methyl-1-(sulfooxy)ethyl)-7-oxo-, (5R-(3(R*(E)),5α,6β))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QFI6710Y76 [DBID]
UNII:QFI6710Y76 [DBID]
UNII-QFI6710Y76 [DBID]

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: 1.677
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -3.12
ACD/LogD (pH 5.5): -7.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 96.2±5.0 dyne/cm
Molar Volume: 245.5±5.0 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) =  -6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-020  (Modified Grain method)
    Subcooled liquid VP: 2.08E-017 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):  1e+006
       log Kow used: -6.48 (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:
       Vinyl/Allyl Sulfones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.281E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.48  (KowWin est)
  Log Kaw used:  -24.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8555
   Biowin2 (Non-Linear Model)     :   0.7880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8813  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0157
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8740
 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):  2.77E-015 Pa (2.08E-017 mm Hg)
  Log Koa (Koawin est  ): 18.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+009 
       Octanol/air (Koa) model:  4.1E+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 = 180.6256 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 185.1856 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.711 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.737499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.825000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.002 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.989 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  26.22
      Log Koc:  1.419 

 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: -6.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.481E+023  hours   (1.034E+022 days)
    Half-Life from Model Lake : 2.707E+024  hours   (1.128E+023 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       7.27e-009       0.831        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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