ChemSpider 2D Image | Methiazole | C12H15N3O2S

Methiazole

  • Molecular FormulaC12H15N3O2S
  • Average mass265.331 Da
  • Monoisotopic mass265.088501 Da
  • ChemSpider ID5036750

More details:

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

[6-(Isopropylsulfanyl)-1H-benzimidazol-2-yl]carbamate de méthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[6-[(1-methylethyl)thio]-1H-benzimidazol-2-yl]-, methyl ester [ACD/Index Name]
Methiazole
Methyl [6-(isopropylsulfanyl)-1H-benzimidazol-2-yl]carbamate [ACD/IUPAC Name]
Methyl 5-(isopropylthio)benzimidazole-2-carbamate
Methyl-[6-(isopropylsulfanyl)-1H-benzimidazol-2-yl]carbamat [German] [ACD/IUPAC Name]
MFCD11044449
N-[6-(propan-2-ylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester
108579-67-5 [RN]
74239-55-7 [RN]

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

M1189_SIGMA [DBID]
NCGC00017007-01 [DBID]
Prestwick0_001080 [DBID]
Prestwick1_001080 [DBID]
Prestwick-14D11 [DBID]
SPBio_003000 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 72.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 44.10
ACD/KOC (pH 5.5): 402.54
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.48
ACD/KOC (pH 7.4): 990.20
Polar Surface Area: 92 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 203.8±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-007 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):  47.09
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.062E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -11.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.5623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1455
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1452
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 14.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  90.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.1194 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1569
      Log Koc:  3.196 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.658 (BCF = 45.5)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+010  hours   (5.208E+008 days)
    Half-Life from Model Lake : 1.364E+011  hours   (5.681E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       3.82e-006       1.19         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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