ChemSpider 2D Image | Omeprazole Related Compound B | C8H8N2OS

Omeprazole Related Compound B

  • Molecular FormulaC8H8N2OS
  • Average mass180.227 Da
  • Monoisotopic mass180.035736 Da
  • ChemSpider ID579127

More details:






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

253-326-2 [EINECS]
2H-Benzimidazole-2-thione, 1,3-dihydro-5-methoxy- [ACD/Index Name]
2-Mercapto-5-methoxybenzimidazole
37052-78-1 [RN]
5-Methoxy-1,3-dihydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
5-Methoxy-1,3-dihydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
5-Méthoxy-1,3-dihydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
5-methoxy-1H-benzo[d]imidazole-2-thiol
5-METHOXY-2- BENZIMIDAZOLETHIOL
5-Methoxy-2-benzimidazolethiol
More...

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

143562LXX0 [DBID]
MFCD00134581 [DBID]
382485_ALDRICH [DBID]
AN-829/05700007 [DBID]
CCRIS 4693 [DBID]
Maybridge1_006266 [DBID]
MLS000083176 [DBID]
SMR000046769 [DBID]
UNII:143562LXX0 [DBID]
UNII-143562LXX0 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 309.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 140.9±28.4 °C
Index of Refraction: 1.695
Molar Refractivity: 50.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.29
ACD/KOC (pH 5.5): 197.28
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.25
ACD/KOC (pH 7.4): 196.66
Polar Surface Area: 65 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 130.4±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-006  (Modified Grain method)
    Subcooled liquid VP: 7.25E-005 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):  2709
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.771E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -6.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0038
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5229
   Biowin6 (MITI Non-Linear Model):   0.4778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0804
 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):  0.00967 Pa (7.25E-005 mm Hg)
  Log Koa (Koawin est  ): 7.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00031 
       Octanol/air (Koa) model:  1.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.00126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.24
      Log Koc:  1.183 

 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 = 0.478 (BCF = 3.009)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.093E+004  hours   (2539 days)
    Half-Life from Model Lake : 6.648E+005  hours   (2.77E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0555          1.28         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0959          8.1e+003     0          
     Persistence Time: 828 hr




                    

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