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ChemSpider 2D Image | 1,1-Diethoxycyclohexane | C10H20O2

1,1-Diethoxycyclohexane

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID66884

More details:






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

1,1-Diethoxycyclohexan [German] [ACD/IUPAC Name]
1,1-Diethoxycyclohexane [ACD/IUPAC Name]
1,1-Diéthoxycyclohexane [French] [ACD/IUPAC Name]
1670-47-9 [RN]
216-798-0 [EINECS]
Cyclohexane, 1,1-diethoxy- [ACD/Index Name]
Cyclohexanone diethyl ketal
CYCLOHEXANONE, DIETHYL ACETAL
MFCD00037723 [MDL number]
(2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioic acid; (6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b]thiazole
More...

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

84QSY8U161 [DBID]
539430_ALDRICH [DBID]
UNII:84QSY8U161 [DBID]
UNII-84QSY8U161 [DBID]
ZINC01995240 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 206.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 60.2±19.4 °C
Index of Refraction: 1.442
Molar Refractivity: 49.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.51
ACD/KOC (pH 5.5): 592.86
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.51
ACD/KOC (pH 7.4): 592.86
Polar Surface Area: 18 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 29.3±5.0 dyne/cm
Molar Volume: 188.2±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.396  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.61
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  735.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.266E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -2.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2131
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5890  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4685
   Biowin6 (MITI Non-Linear Model):   0.4545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7199
 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):  48.7 Pa (0.365 mm Hg)
  Log Koa (Koawin est  ): 5.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-008 
       Octanol/air (Koa) model:  1.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-006 
       Mackay model           :  4.93E-006 
       Octanol/air (Koa) model:  1.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6277 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.63
      Log Koc:  1.194 

 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 = 2.167 (BCF = 147.1)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.083  hours
    Half-Life from Model Lake :      176.4  hours   (7.351 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    18.25  percent
    Total to Air:                6.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.626           10.4         1000       
   Water     12.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 970 hr




                    

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