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ChemSpider 2D Image | 1-Oxa-4-thiaspiro[4.6]undecane | C9H16OS

1-Oxa-4-thiaspiro[4.6]undecane

  • Molecular FormulaC9H16OS
  • Average mass172.288 Da
  • Monoisotopic mass172.092178 Da
  • ChemSpider ID8744

More details:

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

1-Oxa-4-thiaspiro[4.6]undecan [German] [ACD/IUPAC Name]
1-Oxa-4-thiaspiro[4.6]undecane [ACD/Index Name] [ACD/IUPAC Name]
1-Oxa-4-thiaspiro[4.6]undécane [French] [ACD/IUPAC Name]
184-31-6 [RN]
1-Oxa-4-thiaspiro(4.6)undecane
5-19-01-00236 [Beilstein]
MFCD01710307

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

BRN 1305227 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 279.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 123.1±25.4 °C
Index of Refraction: 1.527
Molar Refractivity: 49.4±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.85
ACD/KOC (pH 5.5): 643.26
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.85
ACD/KOC (pH 7.4): 643.26
Polar Surface Area: 35 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 160.7±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0413  (Modified Grain method)
    Subcooled liquid VP: 0.055 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):  65.38
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  917.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -3.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1342
   Biowin2 (Non-Linear Model)     :   0.0100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4265
   Biowin6 (MITI Non-Linear Model):   0.4344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7155
 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):  7.33 Pa (0.055 mm Hg)
  Log Koa (Koawin est  ): 6.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E-007 
       Octanol/air (Koa) model:  1.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.48E-005 
       Mackay model           :  3.27E-005 
       Octanol/air (Koa) model:  0.000145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1978 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173
      Log Koc:  2.238 

 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 = 1.971 (BCF = 93.57)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.84  hours   (3.327 days)
    Half-Life from Model Lake :        981  hours   (40.88 days)

 Removal In Wastewater Treatment:
    Total removal:              12.82  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.16  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.313           7.09         1000       
   Water     17.6            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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