ChemSpider 2D Image | [1-methyl-2-(methylsulfanyl)-1H-imidazole-4,5-diyl]dimethanediyl bis(methylcarbamate) | C11H18N4O4S

[1-methyl-2-(methylsulfanyl)-1H-imidazole-4,5-diyl]dimethanediyl bis(methylcarbamate)

  • Molecular FormulaC11H18N4O4S
  • Average mass302.350 Da
  • Monoisotopic mass302.104889 Da
  • ChemSpider ID143842

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

[1-Methyl-2-(methylsulfanyl)-1H-imidazol-4,5-diyl]dimethylen-bis(methylcarbamat) [German] [ACD/IUPAC Name]
[1-Methyl-2-(methylsulfanyl)-1H-imidazole-4,5-diyl]bis(methylene) bis(methylcarbamate) [ACD/IUPAC Name]
[1-methyl-2-(methylsulfanyl)-1H-imidazole-4,5-diyl]dimethanediyl bis(methylcarbamate)
1H-Imidazole-4,5-dimethanol, 1-methyl-2-(methylthio)-, bis(methylcarbamate) (ester) [ACD/Index Name]
Bis(méthylcarbamate) de [1-méthyl-2-(méthylsulfanyl)-1H-imidazole-4,5-diyl]diméthylène [French] [ACD/IUPAC Name]
[1-Methyl-4-(([(methylamino)carbonyl]oxy)methyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl methylcarbamate
117120-88-4 [RN]
1H-Imidazole-4,5-dimethanol, 1-methyl-2- (methylthio)-, bis(methylcarbamate) (ester)
1H-Imidazole-4,5-dimethanol, 1-methyl-2-methylthio-, bis(methylcarbamate) ester
1H-IMIDAZOLE-4,5-DIMETHANOL,1-METHYL-2-(METHYLTHIO)-,BIS(METHYLCARBAMATE)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS156331 [DBID]
AIDS-156331 [DBID]
NCI60_004565 [DBID]
NSC371417 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 75.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 51.00
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.73
ACD/KOC (pH 7.4): 51.42
Polar Surface Area: 120 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 224.8±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-006 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):  1397
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-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:  -12.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7627
   Biowin2 (Non-Linear Model)     :   0.6757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7988  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3841
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5031
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 13.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6032 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.8
      Log Koc:  2.426 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.398E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.706  years  
  Kb Half-Life at pH 7:     157.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.139 (BCF = 1.376)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.624E+011  hours   (6.765E+009 days)
    Half-Life from Model Lake : 1.771E+012  hours   (7.38E+010 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       1.28e-007       4.79         1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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