ChemSpider 2D Image | 5,6-dimethoxy-1H-1,3-benzodiazole-2-thiol | C9H10N2O2S

5,6-dimethoxy-1H-1,3-benzodiazole-2-thiol

  • Molecular FormulaC9H10N2O2S
  • Average mass210.253 Da
  • Monoisotopic mass210.046295 Da
  • ChemSpider ID1170546

More details:

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

2H-Benzimidazole-2-thione, 1,3-dihydro-5,6-dimethoxy- [ACD/Index Name]
5,6-Dimethoxy-1,3-dihydro-2H-benzimidazol-2-thion [German] [ACD/IUPAC Name]
5,6-Dimethoxy-1,3-dihydro-2H-benzimidazole-2-thione [ACD/IUPAC Name]
5,6-Diméthoxy-1,3-dihydro-2H-benzimidazole-2-thione [French] [ACD/IUPAC Name]
5,6-dimethoxy-1H-1,3-benzodiazole-2-thiol
74004-74-3 [RN]
1H-1,3-Benzimidazole-2-thiol, 5,6-dimethoxy-
2H-1,3-Benzimidazole-2-thione, 1,3-dihydro-5,6-dimethoxy-
5,6-dimethoxy-1,3-dihydrobenzimidazole-2-thione
5,6-Dimethoxy-1,3-dihydro-benzoimidazole-2-thione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3997/0170332 [DBID]
ZINC01283226 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 328.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.4±30.7 °C
Index of Refraction: 1.662
Molar Refractivity: 56.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.77
ACD/KOC (pH 5.5): 227.47
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.68
ACD/KOC (pH 7.4): 225.88
Polar Surface Area: 75 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 152.6±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-007  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  4502
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.395E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -7.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1214
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9041  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6210
   Biowin6 (MITI Non-Linear Model):   0.5662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2742
 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):  0.00261 Pa (1.96E-005 mm Hg)
  Log Koa (Koawin est  ): 8.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  9.66E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0398 
       Mackay model           :  0.0841 
       Octanol/air (Koa) model:  0.00767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.07
      Log Koc:  1.044 

 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 = 0.143 (BCF = 1.389)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+006  hours   (4.63E+004 days)
    Half-Life from Model Lake : 1.212E+007  hours   (5.051E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00922         1.27         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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