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Search term: MF = 'C_{12}H_{18}O_{3}'

ChemSpider 2D Image | (2,2-Diethoxyethoxy)benzene | C12H18O3

(2,2-Diethoxyethoxy)benzene

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID86954

More details:






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

(2,2-Diethoxyethoxy)benzene [ACD/IUPAC Name]
(2,2-Diéthoxyéthoxy)benzène [French] [ACD/IUPAC Name]
(2,2-Diethoxyethoxy)benzol [German] [ACD/IUPAC Name]
2,2-Diethoxyethoxy-Benzene,
251-041-8 [EINECS]
32438-31-6 [RN]
Acetaldehyde, phenoxy-, diethyl acetal
Benzene, (2,2-diethoxyethoxy)- [ACD/Index Name]
Phenoxyacetaldehyde diethyl acetal
Phenoxy-acetaldehyde, diethyl acetal
More...

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

EA07RN0YEL [DBID]
MFCD00272279 [DBID]
AI3-05965 [DBID]
AIDS017833 [DBID]
AIDS-017833 [DBID]
NCIOpen2_003387 [DBID]
NSC 67872 [DBID]
NSC67872 [DBID]
ZINC00163028 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 290.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 96.4±21.8 °C
Index of Refraction: 1.481
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.19
ACD/KOC (pH 5.5): 549.20
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.19
ACD/KOC (pH 7.4): 549.20
Polar Surface Area: 28 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 209.1±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00608  (Modified Grain method)
    Subcooled liquid VP: 0.00796 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  315.4
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  373.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-007  atm-m3/mole
   Group Method:   1.38E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.334E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -4.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2127
   Biowin2 (Non-Linear Model)     :   0.0579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4242
   Biowin6 (MITI Non-Linear Model):   0.3525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0064
 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):  1.06 Pa (0.00796 mm Hg)
  Log Koa (Koawin est  ): 7.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  3.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.000264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5921 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.29
      Log Koc:  1.367 

 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 = 1.184 (BCF = 15.26)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1660  hours   (69.15 days)
    Half-Life from Model Lake : 1.823E+004  hours   (759.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.246           5.18         1000       
   Water     23.6            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 940 hr




                    

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