ChemSpider 2D Image | (2S,5R,6R)-6-{[(5S)-5-Amino-5-carboxypentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C14H21N3O6S

(2S,5R,6R)-6-{[(5S)-5-Amino-5-carboxypentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC14H21N3O6S
  • Average mass359.398 Da
  • Monoisotopic mass359.115112 Da
  • ChemSpider ID389596

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2S,5R,6R)-6-{[(5S)-5-Amino-5-carboxypentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6R)-6-{[(5S)-5-Amino-5-carboxypentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(5S)-5-amino-5-carboxy-1-oxopentyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- [ACD/Index Name]
Acide (2S,5R,6R)-6-{[(5S)-5-amino-5-carboxypentanoyl]amino}-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
(2S,5R,6R)-6-[(5S)-5-amino-5-carboxypentanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(5-amino-5-carboxy-1-oxopentyl)amino]-3,3-dimethyl-7-oxo-, [2S-[2α,5α,6β(R*)]]-
5311821 [Beilstein]
58678-43-6 [RN]
6β-[(5S)-5-amino-5-carboxypentanamido]-2,2-dimethylpenam-3α-carboxylic acid
7β-[(5S)-amino-5-carboxypentanamido]-2,2-dimethylcepham-3α-carboxylic acid
More...

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

C05557 [DBID]
CHEBI:18165 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 739.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 117.4±6.0 kJ/mol
Flash Point: 400.9±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -3.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 239.4±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) =  -3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-016  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  1452
       log Kow used: -3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1345e+005 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 :   5.15E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.931E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.29  (KowWin est)
  Log Kaw used:  -18.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1120
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8381  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4011  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4951
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2117
 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):  3.37E-010 Pa (2.53E-012 mm Hg)
  Log Koa (Koawin est  ): 15.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E+003 
       Octanol/air (Koa) model:  598 
   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 = 109.0833 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  429.4
      Log Koc:  2.633 

 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: -3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.155E+017  hours   (8.98E+015 days)
    Half-Life from Model Lake : 2.351E+018  hours   (9.797E+016 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       1.18e-007       2.35         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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