ChemSpider 2D Image | 4,7-Dihydro-2-isopentyl-2-methyl-1,3-dioxepin | C11H20O2

4,7-Dihydro-2-isopentyl-2-methyl-1,3-dioxepin

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID94316

More details:

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

1,3-Dioxepin, 4,7-dihydro-2-methyl-2-(3-methylbutyl)- [ACD/Index Name]
258-487-2 [EINECS]
2-Methyl-2-(3-methylbutyl)-4,7-dihydro-1,3-dioxepin [German] [ACD/IUPAC Name]
2-Methyl-2-(3-methylbutyl)-4,7-dihydro-1,3-dioxepine [ACD/IUPAC Name]
2-Méthyl-2-(3-méthylbutyl)-4,7-dihydro-1,3-dioxépine [French] [ACD/IUPAC Name]
4,7-Dihydro-2-isopentyl-2-methyl-1,3-dioxepin
4,7-Dihydro-2-methyl-2-(3-methylbutyl)-1,3-dioxepin
53338-05-9 [RN]
T7O CO EUTJ B2Y1&1 B1 [WLN]
1,3-dioxepin, 4,7-dihydro-2-isopentyl-2-methyl

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

Density: 0.9±0.1 g/cm3
Boiling Point: 230.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 93.1±21.5 °C
Index of Refraction: 1.436
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.14
ACD/KOC (pH 5.5): 565.36
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.14
ACD/KOC (pH 7.4): 565.36
Polar Surface Area: 18 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 205.5±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.144  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.26
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -2.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2188
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3357
   Biowin6 (MITI Non-Linear Model):   0.2206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7523
 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):  18.1 Pa (0.136 mm Hg)
  Log Koa (Koawin est  ): 6.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-007 
       Octanol/air (Koa) model:  2.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-006 
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  2.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.4255 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 9.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.43
      Log Koc:  1.351 

 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 = 2.323 (BCF = 210.6)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000189 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.59  hours
    Half-Life from Model Lake :      174.8  hours   (7.284 days)

 Removal In Wastewater Treatment:
    Total removal:              32.24  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.80  percent
    Total to Air:                6.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0664          0.976        1000       
   Water     11.9            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  2.39            8.1e+003     0          
     Persistence Time: 979 hr

Click to predict properties on the Chemicalize site


Advertisement