ChemSpider 2D Image | 1-Benzyl-5-(hydroxymethyl)-1,3-dihydro-2H-imidazole-2-thione | C11H12N2OS

1-Benzyl-5-(hydroxymethyl)-1,3-dihydro-2H-imidazole-2-thione

  • Molecular FormulaC11H12N2OS
  • Average mass220.291 Da
  • Monoisotopic mass220.067032 Da
  • ChemSpider ID2059935

More details:






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

1-Benzyl-5-(hydroxymethyl)-1,3-dihydro-2H-imidazol-2-thion [German] [ACD/IUPAC Name]
1-Benzyl-5-(hydroxymethyl)-1,3-dihydro-2H-imidazole-2-thione [ACD/IUPAC Name]
1-Benzyl-5-(hydroxyméthyl)-1,3-dihydro-2H-imidazole-2-thione [French] [ACD/IUPAC Name]
2H-Imidazole-2-thione, 1,3-dihydro-5-(hydroxymethyl)-1-(phenylmethyl)- [ACD/Index Name]
MFCD02179523 [MDL number]
(1-Benzyl-2-mercapto-1H-imidazol-5-yl)methanol
(1-benzyl-2-sulphanyl-1H-imidazol-5-yl)methanol
(3-BENZYL-2-SULFANYLIMIDAZOL-4-YL)METHANOL
[98412-23-8]
1-Benzyl-2-mercapto-5-hydroxymethyl-imidazole
More...

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

Maybridge4_002813 [DBID]
ZINC00161848 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 251.9±25.4 °C
Index of Refraction: 1.648
Molar Refractivity: 63.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 174.1±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 7.64E-008 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):  9565
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2593.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.364E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -9.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1396
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8401  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3855
   Biowin6 (MITI Non-Linear Model):   0.2670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0871
 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):  1.02E-005 Pa (7.64E-008 mm Hg)
  Log Koa (Koawin est  ): 9.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.295 
       Octanol/air (Koa) model:  0.00127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.0925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.2243 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.93
      Log Koc:  1.518 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.244E+007  hours   (3.852E+006 days)
    Half-Life from Model Lake : 1.008E+009  hours   (4.202E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00309         1.37         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement