ChemSpider 2D Image | clodantoin | C11H17Cl3N2O2S

clodantoin

  • Molecular FormulaC11H17Cl3N2O2S
  • Average mass347.689 Da
  • Monoisotopic mass346.007629 Da
  • ChemSpider ID20472

More details:

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

2,4-Imidazolidinedione, 5-(1-ethylpentyl)-3-[(trichloromethyl)thio]- [ACD/Index Name]
226-995-3 [EINECS]
3-(Trichloromethylthio)-5-(1-ethylamyl)hydantoin
3-(Trichloromethylthio)-5-(1-ethylpentyl)hydantoin
5-(1-Ethylamyl)-3-(trichloromethylthio)hydantoin
5-(1-Ethylpentyl)-3-[(trichloromethyl)thio]-2,4-imidazolidinedione
5-(3-Heptanyl)-3-[(trichlormethyl)sulfanyl]-2,4-imidazolidindion [German] [ACD/IUPAC Name]
5-(3-Heptanyl)-3-[(trichloromethyl)sulfanyl]-2,4-imidazolidinedione [ACD/IUPAC Name]
5-(3-Heptanyl)-3-[(trichlorométhyl)sulfanyl]-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
5-(Heptan-3-yl)-3-[(trichloromethyl)sulfanyl]imidazolidine-2,4-dione
More...

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

1118 [DBID]
BRN 0812596 [DBID]
D03462 [DBID]
NSC 231427 [DBID]
NSC231427 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.563
    Molar Refractivity: 81.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1211.28
    ACD/KOC (pH 5.5): 5443.33
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 150.20
    ACD/KOC (pH 7.4): 674.97
    Polar Surface Area: 75 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 50.7±5.0 dyne/cm
    Molar Volume: 250.1±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.87E-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):  4.477
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1723
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9975  (months      )
   Biowin4 (Primary Survey Model) :   3.1599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0911
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0414
 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):  1.18E-005 Pa (8.87E-008 mm Hg)
  Log Koa (Koawin est  ): 10.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  0.0171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.578 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6009 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2776
      Log Koc:  3.443 

 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 = 2.145 (BCF = 139.5)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.347E+005  hours   (2.645E+004 days)
    Half-Life from Model Lake : 6.924E+006  hours   (2.885E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.0691          10.9         1000       
   Water     10.2            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  1.41            1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement