ChemSpider 2D Image | 2363 | C12H26O2

2363

  • Molecular FormulaC12H26O2
  • Average mass202.334 Da
  • Monoisotopic mass202.193283 Da
  • ChemSpider ID22921

More details:






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

1,1-Dimethoxydecan [German] [ACD/IUPAC Name]
1,1-Dimethoxydecane [ACD/IUPAC Name]
1,1-Diméthoxydécane [French] [ACD/IUPAC Name]
231-928-6 [EINECS]
2363
7779-41-1 [RN]
Decanal dimethyl acetal
Decanal, dimethyl acetal (8CI)
Decane, 1,1-dimethoxy- [ACD/Index Name]
HD6200000
More...

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

9JJ0AU8EKL [DBID]
AI3-36022 [DBID]
BRN 4242149 [DBID]
FEMA No. 2363 [DBID]
NSC 46132 [DBID]
NSC46132 [DBID]
UNII:9JJ0AU8EKL [DBID]
UNII-9JJ0AU8EKL [DBID]
W236306_ALDRICH [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 232.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 62.1±18.0 °C
Index of Refraction: 1.423
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1622.63
ACD/KOC (pH 5.5): 6909.92
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1622.63
ACD/KOC (pH 7.4): 6909.92
Polar Surface Area: 18 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 239.7±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.12
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-004  atm-m3/mole
   Group Method:   8.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -1.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0649
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0330  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8054  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4590
   Biowin6 (MITI Non-Linear Model):   0.4662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1928
 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):  12.7 Pa (0.0953 mm Hg)
  Log Koa (Koawin est  ): 5.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  1.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.53E-006 
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6001 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.33
      Log Koc:  1.735 

 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 = 1.497 (BCF = 31.38)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000648 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.737  hours
    Half-Life from Model Lake :      149.1  hours   (6.214 days)

 Removal In Wastewater Treatment:
    Total removal:              48.41  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    34.16  percent
    Total to Air:               13.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.59            11.9         1000       
   Water     16.4            360          1000       
   Soil      79.1            720          1000       
   Sediment  2.9             3.24e+003    0          
     Persistence Time: 429 hr




                    

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