ChemSpider 2D Image | A 16886B | C16H22N4O9S

A 16886B

  • Molecular FormulaC16H22N4O9S
  • Average mass446.432 Da
  • Monoisotopic mass446.110748 Da
  • ChemSpider ID389887
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(6R,7S)-3-[[(Aminocarbonyl)oxy]methyl]-7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7S)-7-{[(5R)-5-Amino-5-carboxypentanoyl]amino}-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7S)-7-{[(5R)-5-Amino-5-carboxypentanoyl]amino}-3-[(carbamoyloxy)methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
34279-51-1 [RN]
38429-35-5 [RN]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[(aminocarbonyl)oxy]methyl]-7-[[(5R)-5-amino-5-carboxy-1-oxopentyl]amino]-7-methoxy-8-oxo-, (6R,7S)- [ACD/Index Name]
A 16886B
Acide (6R,7S)-7-{[(5R)-5-amino-5-carboxypentanoyl]amino}-3-[(carbamoyloxy)méthyl]-7-méthoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
cephamycin C
XA69811MWE
More...

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

5406186 [DBID]
C06566 [DBID]
P-6621 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 898.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.6±6.0 kJ/mol
Flash Point: 497.0±34.3 °C
Index of Refraction: 1.656
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -1.04
ACD/LogD (pH 5.5): -5.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 237 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 90.6±5.0 dyne/cm
Molar Volume: 275.9±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) =  -4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-018  (Modified Grain method)
    Subcooled liquid VP: 5.42E-015 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):  7309
       log Kow used: -4.74 (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
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.74  (KowWin est)
  Log Kaw used:  -24.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8028
   Biowin2 (Non-Linear Model)     :   0.5756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5903  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.4594  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2380
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5623
 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):  7.23E-013 Pa (5.42E-015 mm Hg)
  Log Koa (Koawin est  ): 19.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15E+006 
       Octanol/air (Koa) model:  2.06E+007 
   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 = 164.7858 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  85.5
      Log Koc:  1.932 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.496E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.885  years  
  Kb Half-Life at pH 7:      48.853  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+023  hours   (9.725E+021 days)
    Half-Life from Model Lake : 2.546E+024  hours   (1.061E+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       3.73e-011       1.1          1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement