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Search term: ITNZVBUKMJNBTI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (6R,7S,14R,15S)-7,15-Dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadecane-2,10-dione | C18H32O6

(6R,7S,14R,15S)-7,15-Dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadecane-2,10-dione

  • Molecular FormulaC18H32O6
  • Average mass344.443 Da
  • Monoisotopic mass344.219879 Da
  • ChemSpider ID4925333

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(6R,7S,14R,15S)-7,15-Dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadecan-2,10-dion [German] [ACD/IUPAC Name]
(6R,7S,14R,15S)-7,15-Dimethoxy-6,14-dimethyl-1,9-dioxacyclohexadecane-2,10-dione [ACD/IUPAC Name]
(6R,7S,14R,15S)-7,15-Diméthoxy-6,14-diméthyl-1,9-dioxacyclohexadécane-2,10-dione [French] [ACD/IUPAC Name]
1,9-Dioxacyclohexadecane-2,10-dione, 7,15-dimethoxy-6,14-dimethyl-, (6R,7S,14R,15S)- [ACD/Index Name]
CMLDBU00002104

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

CMLD2_000709 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 221.8±30.2 °C
Index of Refraction: 1.465
Molar Refractivity: 90.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.86
ACD/KOC (pH 5.5): 326.97
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.86
ACD/KOC (pH 7.4): 326.97
Polar Surface Area: 71 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 36.7±5.0 dyne/cm
Molar Volume: 327.0±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-009  (Modified Grain method)
    Subcooled liquid VP: 9.36E-008 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):  8.717
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2761.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-010  atm-m3/mole
   Group Method:   2.13E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.009E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -7.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2372
   Biowin2 (Non-Linear Model)     :   0.3584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7892  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5870
   Biowin6 (MITI Non-Linear Model):   0.2162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4553
 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):  1.25E-005 Pa (9.36E-008 mm Hg)
  Log Koa (Koawin est  ): 11.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  0.0253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.897 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.669 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7118 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.390 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.78
      Log Koc:  1.577 

 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 = 1.901 (BCF = 79.68)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.101E+008  hours   (2.126E+007 days)
    Half-Life from Model Lake : 5.565E+009  hours   (2.319E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.000174        4.78         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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