ChemSpider 2D Image | MFCD00009661 | C14H22O2

MFCD00009661

  • Molecular FormulaC14H22O2
  • Average mass222.323 Da
  • Monoisotopic mass222.161987 Da
  • ChemSpider ID522418

More details:

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

1-(Diethoxymethyl)-4-propylbenzene [ACD/IUPAC Name]
1-(Diéthoxyméthyl)-4-propylbenzène [French] [ACD/IUPAC Name]
1-(Diethoxymethyl)-4-propylbenzol [German] [ACD/IUPAC Name]
4-Propylbenzaldehyde Diethyl Acetal
89557-35-7 [RN]
Benzene, 1-(diethoxymethyl)-4-propyl- [ACD/Index Name]
MFCD00009661
[89557-35-7] [RN]
1-diethoxymethyl-4-propylbenzene
4-Iodo-2-methylbenzoic acid [ACD/IUPAC Name]
More...

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

230618_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00056571 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 275.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 88.7±22.7 °C
Index of Refraction: 1.486
Molar Refractivity: 67.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1099.46
ACD/KOC (pH 5.5): 5229.68
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1099.46
ACD/KOC (pH 7.4): 5229.68
Polar Surface Area: 18 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 234.6±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00217  (Modified Grain method)
    Subcooled liquid VP: 0.00359 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):  14.13
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.493E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -3.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0017
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1706
   Biowin6 (MITI Non-Linear Model):   0.1051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3096
 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):  0.479 Pa (0.00359 mm Hg)
  Log Koa (Koawin est  ): 7.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-006 
       Octanol/air (Koa) model:  3.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000226 
       Mackay model           :  0.000501 
       Octanol/air (Koa) model:  0.000305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7425 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.4
      Log Koc:  2.249 

 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 = 2.342 (BCF = 220)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.88  hours   (2.662 days)
    Half-Life from Model Lake :      821.9  hours   (34.25 days)

 Removal In Wastewater Treatment:
    Total removal:              28.31  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.45  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.389           9.25         1000       
   Water     16.3            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  3.42            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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