ChemSpider 2D Image | 2-(Butoxymethyl)thiirane | C7H14OS

2-(Butoxymethyl)thiirane

  • Molecular FormulaC7H14OS
  • Average mass146.251 Da
  • Monoisotopic mass146.076538 Da
  • ChemSpider ID125010

More details:

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

2-(Butoxymethyl)thiiran [German] [ACD/IUPAC Name]
2-(Butoxymethyl)thiirane [ACD/IUPAC Name]
2-(Butoxyméthyl)thiirane [French] [ACD/IUPAC Name]
Thiirane, (butoxymethyl)-
Thiirane, 2-(butoxymethyl)- [ACD/Index Name]
32338-77-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 192.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 70.0±19.8 °C
Index of Refraction: 1.491
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.13
ACD/KOC (pH 5.5): 195.34
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.13
ACD/KOC (pH 7.4): 195.34
Polar Surface Area: 35 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 146.2±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.76  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1764
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1823.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.291E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -3.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4390
   Biowin2 (Non-Linear Model)     :   0.3421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8961  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5088
   Biowin6 (MITI Non-Linear Model):   0.5102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2049
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  92.1 Pa (0.691 mm Hg)
  Log Koa (Koawin est  ): 5.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E-008 
       Octanol/air (Koa) model:  4.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-006 
       Mackay model           :  2.6E-006 
       Octanol/air (Koa) model:  3.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5347 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.97
      Log Koc:  1.716 

 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 = 0.788 (BCF = 6.134)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      57.43  hours   (2.393 days)
    Half-Life from Model Lake :      727.9  hours   (30.33 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            11.4         1000       
   Water     32.5            360          1000       
   Soil      66.1            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 398 hr

Click to predict properties on the Chemicalize site


Advertisement