ChemSpider 2D Image | 236M0R125W | C11H16O2

236M0R125W

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID63079

More details:






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

(Diethoxymethyl)benzene [ACD/IUPAC Name]
(Diéthoxyméthyl)benzène [French] [ACD/IUPAC Name]
(Diethoxymethyl)benzol [German] [ACD/IUPAC Name]
212-265-1 [EINECS]
236M0R125W
774-48-1 [RN]
Benzaldehyde Diethyl Acetal
Benzaldehyde, diethyl acetal
Benzene, (diethoxymethyl)- [ACD/Index Name]
MFCD00038525
More...

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

NSC 287 [DBID]
NSC287 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1279 (estimated with error: 68) NIST Spectra mainlib_373377
    • Retention Index (Normal Alkane):

      1291 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 774481; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1296 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 774481; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
    • Retention Index (Linear):

      1246 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 774481; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 213.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 64.5±21.3 °C
Index of Refraction: 1.486
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 100.17
ACD/KOC (pH 5.5): 941.33
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 100.17
ACD/KOC (pH 7.4): 941.33
Polar Surface Area: 18 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 185.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0506  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  469.5
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  698.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -3.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0951
   Biowin2 (Non-Linear Model)     :   0.0098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8055  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3098
   Biowin6 (MITI Non-Linear Model):   0.2439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0115
 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):  6.45 Pa (0.0484 mm Hg)
  Log Koa (Koawin est  ): 5.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E-007 
       Octanol/air (Koa) model:  2.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-005 
       Mackay model           :  3.72E-005 
       Octanol/air (Koa) model:  1.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0731 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.73
      Log Koc:  1.488 

 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 = 1.165 (BCF = 14.61)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      110.5  hours   (4.606 days)
    Half-Life from Model Lake :       1319  hours   (54.94 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.78  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            10.7         1000       
   Water     27.6            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.17            3.24e+003    0          
     Persistence Time: 438 hr




                    

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