ChemSpider 2D Image | Benelux | C9H18N2O2S

Benelux

  • Molecular FormulaC9H18N2O2S
  • Average mass218.316 Da
  • Monoisotopic mass218.108902 Da
  • ChemSpider ID35048

More details:






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

254-346-4 [EINECS]
3,3-Dimethyl-1-methylthiobutanone O-methylcarbamoyloxime
39196-18-4 [RN]
4-Oxa-8-thia-2,5-diazanon-5-en-3-one, 6-(1,1-dimethylethyl)- [ACD/Index Name]
6-(2-Methyl-2-propanyl)-4-oxa-8-thia-2,5-diazanon-5-en-3-on [German] [ACD/IUPAC Name]
6-(2-Methyl-2-propanyl)-4-oxa-8-thia-2,5-diazanon-5-en-3-one [ACD/IUPAC Name]
6-(2-Méthyl-2-propanyl)-4-oxa-8-thia-2,5-diazanon-5-én-3-one [French] [ACD/IUPAC Name]
6-tert-Butyl-4-oxa-8-thia-2,5-diazanon-5-en-3-on
6-tert-Butyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one
Benelux [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Caswell No. 368BB [DBID]
DS 15647 [DBID]
ENT 27851 [DBID]
HSDB 6045 [DBID]
AI3-27851 [DBID]
BRN 2329756 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.492
Molar Refractivity: 59.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.06
ACD/KOC (pH 5.5): 444.04
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.06
ACD/KOC (pH 7.4): 444.04
Polar Surface Area: 76 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 32.7±7.0 dyne/cm
Molar Volume: 206.2±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) =  2.16
    Log Kow (Exper. database match) =  2.75
       Exper. Ref:  Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00287  (Modified Grain method)
    MP  (exp database):  57 deg C
    VP  (exp database):  1.70E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000352 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  157.5
       log Kow used: 2.75 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5200 mg/L (22 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  444.81 mg/L
    Wat Sol (Exper. database match) =  5200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.39E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.235E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (exp database)
  Log Kaw used:  -6.416  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4597
   Biowin2 (Non-Linear Model)     :   0.1401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5046  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1817
   Biowin6 (MITI Non-Linear Model):   0.0546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1300
 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):  0.0469 Pa (0.000352 mm Hg)
  Log Koa (Koawin est  ): 9.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-005 
       Octanol/air (Koa) model:  0.00036 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00509 
       Octanol/air (Koa) model:  0.028 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9434 E-12 cm3/molecule-sec
      Half-Life =     0.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.57
      Log Koc:  1.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.750E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.549  years  
  Kb Half-Life at pH 7:     125.485  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.418 (BCF = 26.15)
       log Kow used: 2.75 (expkow database)

 Volatilization from Water:
    Henry LC:  9.39E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 9.213E+004  hours   (3839 days)
    Half-Life from Model Lake : 1.005E+006  hours   (4.188E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.0659          16.1         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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