ChemSpider 2D Image | (5R,10S)-5-(carboxymethylcarbamoyl)-7-oxo-3-thia-1,6-diazabicyclo[4.4.1]undecane-10-carboxylic acid | C12H17N3O6S

(5R,10S)-5-(carboxymethylcarbamoyl)-7-oxo-3-thia-1,6-diazabicyclo[4.4.1]undecane-10-carboxylic acid

  • Molecular FormulaC12H17N3O6S
  • Average mass331.345 Da
  • Monoisotopic mass331.083801 Da
  • ChemSpider ID20581188
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5R,10S)-5-(carboxymethylcarbamoyl)-7-oxo-3-thia-1,6-diazabicyclo[4.4.1]undecane-10-carboxylic acid
(5R,10S)-5-[(Carboxymethyl)carbamoyl]-7-oxo-3-thia-1,6-diazabicyclo[4.4.1]undecan-10-carbonsäure [German] [ACD/IUPAC Name]
(5R,10S)-5-[(Carboxymethyl)carbamoyl]-7-oxo-3-thia-1,6-diazabicyclo[4.4.1]undecane-10-carboxylic acid [ACD/IUPAC Name]
(5r,10s)-5-{[(Carboxymethyl)amino]carbonyl}-7-Oxo-3-Thia-1,6-Diazabicyclo[4.4.1]undecane-10-Carboxylic Acid
3-Thia-1,6-diazabicyclo[4.4.1]undecane-10-carboxylic acid, 5-[[(carboxymethyl)amino]carbonyl]-7-oxo-, (5R,10S)- [ACD/Index Name]
Acide (5R,10S)-5-[(carboxyméthyl)carbamoyl]-7-oxo-3-thia-1,6-diazabicyclo[4.4.1]undécane-10-carboxylique [French] [ACD/IUPAC Name]
(2S,7R)-7-(carboxymethylcarbamoyl)-5-oxo-9-thia-1,6-diaza-bicyclo[4.4.1]undecane-2-carboxylic acid
DDD

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

Density: 1.6±0.1 g/cm3
Boiling Point: 764.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 121.1±6.0 kJ/mol
Flash Point: 416.0±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 76.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.11
ACD/LogD (pH 5.5): -5.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 87.0±5.0 dyne/cm
Molar Volume: 208.1±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) =  -6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-015  (Modified Grain method)
    Subcooled liquid VP: 6.82E-012 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):  7.775e+005
       log Kow used: -6.28 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.28  (KowWin est)
  Log Kaw used:  -15.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9502
   Biowin2 (Non-Linear Model)     :   0.9399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8329  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2637  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4301
   Biowin6 (MITI Non-Linear Model):   0.0769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4962
 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):  9.09E-010 Pa (6.82E-012 mm Hg)
  Log Koa (Koawin est  ): 9.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+003 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0905 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.2135 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  107.8
      Log Koc:  2.033 

 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: -6.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.212E+014  hours   (1.755E+013 days)
    Half-Life from Model Lake : 4.595E+015  hours   (1.915E+014 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       2.1e-005        1.39         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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