ChemSpider 2D Image | dexrabeprazole | C18H21N3O3S

dexrabeprazole

  • Molecular FormulaC18H21N3O3S
  • Average mass359.443 Da
  • Monoisotopic mass359.130371 Da
  • ChemSpider ID8082507
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

dexrabeprazole
(+)-Rabeprazole
(R)-(+)-Rabeprazole
(R)-Rabeprazole
177795-60-7 [RN]
1H-Benzimidazole, 2-[(R)-[(1R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]- [ACD/Index Name]
2-[(R)-{[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl}sulfinyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[(R)-{[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl}sulfinyl]-1H-benzimidazole [ACD/IUPAC Name]
2-[(R)-{[4-(3-Méthoxypropoxy)-3-méthyl-2-pyridinyl]méthyl}sulfinyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
117976-89-3 [RN]
More...

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

65JK8810RM [DBID]
UNII:65JK8810RM [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.1±34.3 °C
Index of Refraction: 1.655
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.65
ACD/KOC (pH 5.5): 207.97
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.94
ACD/KOC (pH 7.4): 229.13
Polar Surface Area: 96 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 72.7±5.0 dyne/cm
Molar Volume: 269.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-013  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  15.31
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -17.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2611
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0490  (months      )
   Biowin4 (Primary Survey Model) :   3.3093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0103
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4446
 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):  1.69E-008 Pa (1.27E-010 mm Hg)
  Log Koa (Koawin est  ): 20.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  177 
       Octanol/air (Koa) model:  6.12E+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 = 104.3541 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.230 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    :  2140
      Log Koc:  3.330 

 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 = 1.599 (BCF = 39.73)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+016  hours   (4.823E+014 days)
    Half-Life from Model Lake : 1.263E+017  hours   (5.261E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       5.95e-009       2.46         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr




                    

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