ChemSpider 2D Image | {(4R,5S)-5-[(1S,2R)-1-Carboxy-2-hydroxypropyl]-3-[(6S)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrrol-2-yl}(hydroxy)methanolate | C15H22N4O5S

{(4R,5S)-5-[(1S,2R)-1-Carboxy-2-hydroxypropyl]-3-[(6S)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrrol-2-yl}(hydroxy)methanolate

  • Molecular FormulaC15H22N4O5S
  • Average mass370.424 Da
  • Monoisotopic mass370.131104 Da
  • ChemSpider ID4450107

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

{(4R,5S)-5-[(1S,2R)-1-Carboxy-2-hydroxypropyl]-3-[(6S)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrrol-2-yl}(hydroxy)methanolat [German] [ACD/IUPAC Name]
{(4R,5S)-5-[(1S,2R)-1-Carboxy-2-hydroxypropyl]-3-[(6S)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl]-4-methyl-4,5-dihydro-1H-pyrrol-2-yl}(hydroxy)methanolate [ACD/IUPAC Name]
{(4R,5S)-5-[(1S,2R)-1-Carboxy-2-hydroxypropyl]-3-[(6S)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanyl]-4-méthyl-4,5-dihydro-1H-pyrrol-2-yl}(hydroxy)méthanolate [French] [ACD/IUPAC Name]
5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6-[[(4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-2-(dihydroxymethyl)-4,5-dihydro-4-methyl-1H-pyrrol-3-yl]thio]-6,7-dihydro-, inner salt, (6S)- [ACD/Index Name]
5H-Pyrazolo(1,2-a)(1,2,4)triazol-4-ium, 6-((2-carboxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo(3.2.0)hept-2-en-3-yl)thio)-6,7-dihydro-, hydroxide, inner salt, (4R-(4α,5β,6β(R*)))-
BIAPENEM (HYDLYZED)
BMH

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 160 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-018  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  1.399e+005
       log Kow used: -4.15 (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 :   7.03E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.257E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.15  (KowWin est)
  Log Kaw used:  -18.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2739
   Biowin2 (Non-Linear Model)     :   0.9456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2495  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1305  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2500
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6292
 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):  7.16E-013 Pa (5.37E-015 mm Hg)
  Log Koa (Koawin est  ): 14.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19E+006 
       Octanol/air (Koa) model:  60.5 
   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 = 201.5111 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  47.56
      Log Koc:  1.677 

 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: -4.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.603E+017  hours   (6.679E+015 days)
    Half-Life from Model Lake : 1.749E+018  hours   (7.286E+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       7.19e-005       0.78         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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