ChemSpider 2D Image | Ciclacillin | C15H23N3O4S

Ciclacillin

  • Molecular FormulaC15H23N3O4S
  • Average mass341.426 Da
  • Monoisotopic mass341.140930 Da
  • ChemSpider ID17941
  • defined stereocentres - 3 of 3 defined stereocentres


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

(2S,5R,6R)-6-{[(1-Aminocyclohexyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6R)-6-{[(1-Aminocyclohexyl)carbonyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
[2S-(2a,5a,6b)]-6-[[(1-Aminocyclohexyl)carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic Acid
222-470-8 [EINECS]
3485-14-1 [RN]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(1-aminocyclohexyl)carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- [ACD/Index Name]
6-(1-Aminocyclohexanecarboxamido)peniciIlanic Acid
72ZJ154X86
Acide (2S,5R,6R)-6-{[(1-aminocyclohexyl)carbonyl]amino}-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
Ciclacilina [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2764 [DBID]
AC 98 [DBID]
AIDS007678 [DBID]
AIDS-007678 [DBID]
BRN 0938663 [DBID]
C-12104 [DBID]
C12766 [DBID]
D01334 [DBID]
NCGC00016629-01 [DBID]
NCI60_041965 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 649.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.5±6.0 kJ/mol
    Flash Point: 346.7±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 86.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): -1.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.35
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 138 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 68.9±5.0 dyne/cm
    Molar Volume: 242.3±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) =  1.30
        Log Kow (Exper. database match) =  1.31
           Exper. Ref:  Sangster (1994)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  602.51  (Adapted Stein & Brown method)
        Melting Pt (deg C):  321.92  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
        MP  (exp database):  182-183 deg C
        Subcooled liquid VP: 6.34E-011 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):  530.8
           log Kow used: 1.31 (expkow database)
           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 :   5.38E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.244E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.31  (exp database)
      Log Kaw used:  -13.658  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.968
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8640
       Biowin2 (Non-Linear Model)     :   0.8641
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3010  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8880  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4361
       Biowin6 (MITI Non-Linear Model):   0.0440
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2449
     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):  8.45E-009 Pa (6.34E-011 mm Hg)
      Log Koa (Koawin est  ): 14.968
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  355 
           Octanol/air (Koa) model:  228 
       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 =  98.3644 E-12 cm3/molecule-sec
          Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.305 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    :  53.68
          Log Koc:  1.730 
    
     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: 1.31 (expkow database)
    
     Volatilization from Water:
        Henry LC:  5.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.011E+012  hours   (8.379E+010 days)
        Half-Life from Model Lake : 2.194E+013  hours   (9.14E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  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       4.62e-006       2.61         1000       
       Water     36.3            900          1000       
       Soil      63.6            1.8e+003     1000       
       Sediment  0.0839          8.1e+003     0          
         Persistence Time: 1.13e+003 hr
    
    
    
    
                        

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