ChemSpider 2D Image | 3,3-Dimethyl-6-{[(methyleneamino)(phenyl)acetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C17H19N3O4S

3,3-Dimethyl-6-{[(methyleneamino)(phenyl)acetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC17H19N3O4S
  • Average mass361.415 Da
  • Monoisotopic mass361.109619 Da
  • ChemSpider ID3942

More details:






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

3,3-Dimethyl-6-{[(methylenamino)(phenyl)acetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
3,3-Dimethyl-6-{[(methyleneamino)(phenyl)acetyl]amino}-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, 3,3-dimethyl-6-[[2-(methyleneamino)-2-phenylacetyl]amino]-7-oxo- [ACD/Index Name]
Acide 3,3-diméthyl-6-{[2-(méthylèneamino)-2-phénylacétyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
(α-(Methyleneamino)benzyl)penicillin
3,3-Dimethyl-6-(2-(methyleneamino)-2-phenylacetamidol-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
3,3-DIMETHYL-6-[[2-(METHYLIDENEAMINO)-2-PHENYLACETYL]AMINO]-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
3,3-DIMETHYL-6-{[(METHYLIDENEAMINO)(PHENYL)ACETYL]AMINO}-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID
3,3-dimethyl-7-oxo-6-(2-phenyl-3-azabut-3-enoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
6-((2-Methylenamino-2-phenyl)acetamido)penicillansaeure
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CB 28020 [DBID]
DivK1c_000383 [DBID]
KBio1_000383 [DBID]
KBio2_001905 [DBID]
KBio2_004473 [DBID]
KBio2_007041 [DBID]
KBio3_002605 [DBID]
KBioGR_000634 [DBID]
KBioSS_001905 [DBID]
NINDS_000383 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 94.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 247.3±7.0 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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.42E-013  (Modified Grain method)
    Subcooled liquid VP: 2.14E-010 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):  68.65
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25898 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.140E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -12.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0126
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9742  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2579
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6878
 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):  2.85E-008 Pa (2.14E-010 mm Hg)
  Log Koa (Koawin est  ): 14.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  105 
       Octanol/air (Koa) model:  63.7 
   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 =  71.1794 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.803 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    :  1374
      Log Koc:  3.138 

 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: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.275E+010  hours   (3.031E+009 days)
    Half-Life from Model Lake : 7.936E+011  hours   (3.307E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.00096         3.61         1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0997          8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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