Found 53 results

Search term: MF = 'C_{12}H_{17}IO_{3}'
ChemSpider 2D Image | (4S,5S,6E)-4-Cyclohexyl-6-(iodomethylene)-5-methyl-1,3-dioxan-2-one | C12H17IO3

(4S,5S,6E)-4-Cyclohexyl-6-(iodomethylene)-5-methyl-1,3-dioxan-2-one

  • Molecular FormulaC12H17IO3
  • Average mass336.166 Da
  • Monoisotopic mass336.022217 Da
  • ChemSpider ID9005943

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5S,6E)-4-Cyclohexyl-6-(iodmethylen)-5-methyl-1,3-dioxan-2-on [German] [ACD/IUPAC Name]
(4S,5S,6E)-4-Cyclohexyl-6-(iodomethylene)-5-methyl-1,3-dioxan-2-one [ACD/IUPAC Name]
(4S,5S,6E)-4-Cyclohexyl-6-(iodométhylène)-5-méthyl-1,3-dioxan-2-one [French] [ACD/IUPAC Name]
1,3-Dioxan-2-one, 4-cyclohexyl-6-(iodomethylene)-5-methyl-, (4S,5S,6E)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 352.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 167.0±27.9 °C
Index of Refraction: 1.615
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 611.09
ACD/KOC (pH 5.5): 3434.77
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 611.09
ACD/KOC (pH 7.4): 3434.77
Polar Surface Area: 36 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 204.7±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-008  (Modified Grain method)
    Subcooled liquid VP: 3.66E-007 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):  1.453
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.431 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.819E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -1.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5875
   Biowin2 (Non-Linear Model)     :   0.1462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1454
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2013
 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):  4.88E-005 Pa (3.66E-007 mm Hg)
  Log Koa (Koawin est  ): 5.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0615 
       Octanol/air (Koa) model:  1.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  9.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5188 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.168 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec
      Half-Life =     7.196 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3374
      Log Koc:  3.528 

 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 = 2.648 (BCF = 444.4)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.00115 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.804  hours
    Half-Life from Model Lake :      184.3  hours   (7.681 days)

 Removal In Wastewater Treatment:
    Total removal:              60.63  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    42.71  percent
    Total to Air:               17.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.325           6.11         1000       
   Water     7.83            900          1000       
   Soil      87.7            1.8e+003     1000       
   Sediment  4.17            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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