ChemSpider 2D Image | 2-Methyl-4,5-trimethylene-4-isothiazolin-3-one | C7H9NOS

2-Methyl-4,5-trimethylene-4-isothiazolin-3-one

  • Molecular FormulaC7H9NOS
  • Average mass155.217 Da
  • Monoisotopic mass155.040482 Da
  • ChemSpider ID139185

More details:






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

2H-Cyclopent(d)isothiazol-3(4H)-one, 5,6-dihydro-2-methyl-
2H-Cyclopent[d]isothiazol-3(4H)-one, 5,6-dihydro-2-methyl- [ACD/Index Name]
2-Methyl-4,5-trimethylene-4-isothiazolin-3-one
2-Methyl-5,6-dihydro-2H-cyclopenta[d][1,2]thiazol-3(4H)-on [German] [ACD/IUPAC Name]
2-Methyl-5,6-dihydro-2H-cyclopenta[d][1,2]thiazol-3(4H)-one [ACD/IUPAC Name]
2-Méthyl-5,6-dihydro-2H-cyclopenta[d][1,2]thiazol-3(4H)-one [French] [ACD/IUPAC Name]
82633-79-2 [RN]
2-methyl-2H,3H,4H,5H,6H-cyclopenta[d][1,2]thiazol-3-one
2-METHYL-4H,5H,6H-CYCLOPENTA[D][1,2]THIAZOL-3-ONE
2-methyl-5,6-dihydro-2H-cyclopenta[d]isothiazol-3(4H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H857315VPU [DBID]
UNII:H857315VPU [DBID]
UNII-H857315VPU [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 268.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 116.3±22.6 °C
Index of Refraction: 1.628
Molar Refractivity: 41.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.87
ACD/KOC (pH 5.5): 91.67
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 3.87
ACD/KOC (pH 7.4): 91.67
Polar Surface Area: 46 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 117.8±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000662  (Modified Grain method)
    Subcooled liquid VP: 0.00291 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):  2.04e+004
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3148e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolinone (iso-)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.628E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6737
   Biowin2 (Non-Linear Model)     :   0.6910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8562  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3100
   Biowin6 (MITI Non-Linear Model):   0.2268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3965
 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):  0.388 Pa (0.00291 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000279 
       Mackay model           :  0.000618 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.4324 E-12 cm3/molecule-sec
      Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.274 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000449 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.3
      Log Koc:  2.234 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.63E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.101E+005  hours   (4586 days)
    Half-Life from Model Lake : 1.201E+006  hours   (5.003E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0978          2.05         1000       
   Water     39.9            360          1000       
   Soil      59.9            720          1000       
   Sediment  0.0761          3.24e+003    0          
     Persistence Time: 479 hr




                    

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