ChemSpider 2D Image | Abciximab | C22H27ClN4O3S

Abciximab

  • Molecular FormulaC22H27ClN4O3S
  • Average mass462.993 Da
  • Monoisotopic mass462.149231 Da
  • ChemSpider ID3041712

More details:






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

1-[(4-Chlor-2,5-dimethylphenyl)sulfonyl]-4-{1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-imidazol-2-yl}piperidin [German] [ACD/IUPAC Name]
1-[(4-Chloro-2,5-dimethylphenyl)sulfonyl]-4-{1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-imidazol-2-yl}piperidine [ACD/IUPAC Name]
1-[(4-Chloro-2,5-diméthylphényl)sulfonyl]-4-{1-[(3,5-diméthyl-1,2-oxazol-4-yl)méthyl]-1H-imidazol-2-yl}pipéridine [French] [ACD/IUPAC Name]
Abciximab
Piperidine, 1-[(4-chloro-2,5-dimethylphenyl)sulfonyl]-4-[1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-imidazol-2-yl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 658.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 351.7±34.3 °C
Index of Refraction: 1.651
Molar Refractivity: 122.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 107.29
ACD/KOC (pH 5.5): 461.22
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1331.22
ACD/KOC (pH 7.4): 5722.48
Polar Surface Area: 90 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 336.0±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-014  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  0.02907
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063122 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.683E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -10.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6181
   Biowin2 (Non-Linear Model)     :   0.0632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5952  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6718  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4469
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0038
 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):  4.61E-009 Pa (3.46E-011 mm Hg)
  Log Koa (Koawin est  ): 15.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  650 
       Octanol/air (Koa) model:  671 
   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 = 124.0544 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 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    :  2.067E+006
      Log Koc:  6.315 

 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 = 3.472 (BCF = 2967)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.361E+008  hours   (2.234E+007 days)
    Half-Life from Model Lake : 5.848E+009  hours   (2.437E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.0115          2.07         1000       
   Water     2.88            4.32e+003    1000       
   Soil      63.2            8.64e+003    1000       
   Sediment  33.9            3.89e+004    0          
     Persistence Time: 7.33e+003 hr




                    

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