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ChemSpider 2D Image | MFCD00087018 | C13H26O2

MFCD00087018

  • Molecular FormulaC13H26O2
  • Average mass214.344 Da
  • Monoisotopic mass214.193283 Da
  • ChemSpider ID96334

More details:

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

1-[(3,7-Dimethyloct-6-en-1-yl)oxy]-1-methoxyethane
2,6-DIMETHYL-8-(1-METHOXYETHOXY)-2-OCTENE
268-243-7 [EINECS]
2-Octene, 8-(1-methoxyethoxy)-2,6-dimethyl- [ACD/Index Name]
68039-24-7 [RN]
6965976 [Beilstein]
8-(1-Methoxyethoxy)-2,6-dimethyl-2-octen [German] [ACD/IUPAC Name]
8-(1-Methoxyethoxy)-2,6-dimethyl-2-octene [ACD/IUPAC Name]
8-(1-Méthoxyéthoxy)-2,6-diméthyl-2-octène [French] [ACD/IUPAC Name]
MFCD00087018
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 260.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 70.5±18.4 °C
Index of Refraction: 1.438
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 734.56
ACD/KOC (pH 5.5): 3918.35
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 734.56
ACD/KOC (pH 7.4): 3918.35
Polar Surface Area: 18 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 250.0±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0677  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.313
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.93E-004  atm-m3/mole
   Group Method:   3.22E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.025E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -1.438  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0492
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1820
   Biowin6 (MITI Non-Linear Model):   0.0969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3775
 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):  8.69 Pa (0.0652 mm Hg)
  Log Koa (Koawin est  ): 5.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-007 
       Octanol/air (Koa) model:  1.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.76E-005 
       Octanol/air (Koa) model:  1.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.9621 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.41
      Log Koc:  1.848 

 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 = 2.696 (BCF = 496.5)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000893 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.454  hours
    Half-Life from Model Lake :      149.5  hours   (6.231 days)

 Removal In Wastewater Treatment:
    Total removal:              60.75  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    46.62  percent
    Total to Air:               13.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.038           0.5          1000       
   Water     9.1             900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  5.56            8.1e+003     0          
     Persistence Time: 975 hr

Click to predict properties on the Chemicalize site


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