ChemSpider 2D Image | 5-(2-Methylthioethyl)hydantoin | C6H10N2O2S

5-(2-Methylthioethyl)hydantoin

  • Molecular FormulaC6H10N2O2S
  • Average mass174.221 Da
  • Monoisotopic mass174.046295 Da
  • ChemSpider ID493796

More details:

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

2,4-Imidazolidinedione, 5-(2-(methylthio)ethyl)-
2,4-Imidazolidinedione, 5-[2-(methylthio)ethyl]- [ACD/Index Name]
23459-78-1 [RN]
236-238-9 [EINECS]
245-673-3 [EINECS]
5-(2-(Methylthio)ethyl)-2,4-imidazolidinedione
5-(2-(Methylthio)ethyl)imidazolidine-2,4-dione
5-(2-Methylsulfanyl-ethyl)-imidazolidine-2,4-dione
5-(2-Methylthioethyl)hydantoin
5-(β-(Methylthio)ethyl)hydantoin
More...

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

CCRIS 4693 [DBID]
Maybridge4_000963 [DBID]
MLS000055329 [DBID]
SMR000061888 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.515
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.55
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.00
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.53
Polar Surface Area: 84 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 141.8±3.0 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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-008  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  3847
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1465.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.214E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -8.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6646
   Biowin2 (Non-Linear Model)     :   0.6306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8142  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3055
   Biowin6 (MITI Non-Linear Model):   0.1474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8479
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 8.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  0.000144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8980 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.5
      Log Koc:  1.550 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.62E+007  hours   (1.092E+006 days)
    Half-Life from Model Lake : 2.858E+008  hours   (1.191E+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       0.00093         11.2         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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