ChemSpider 2D Image | 1-Chloro-4-(diethoxymethyl)benzene | C11H15ClO2

1-Chloro-4-(diethoxymethyl)benzene

  • Molecular FormulaC11H15ClO2
  • Average mass214.689 Da
  • Monoisotopic mass214.076050 Da
  • ChemSpider ID288806

More details:

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

1-Chlor-4-(diethoxymethyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-4-(diethoxymethyl)benzene [ACD/IUPAC Name]
1-Chloro-4-(diéthoxyméthyl)benzène [French] [ACD/IUPAC Name]
2403-61-4 [RN]
4-Chlorobenzaldehyde Diethyl Acetal
Benzaldehyde, p-chloro-, diethyl acetal
Benzene, 1-chloro-4- (diethoxymethyl)-
Benzene, 1-chloro-4-(diethoxymethyl)- [ACD/Index Name]
p-Chlorobenzaldehyde diethyl acetal
[2403-61-4] [RN]
More...

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

CCRIS 4693 [DBID]
NSC296500 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 249.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.7±3.0 kJ/mol
    Flash Point: 67.5±18.4 °C
    Index of Refraction: 1.501
    Molar Refractivity: 58.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 262.86
    ACD/KOC (pH 5.5): 1877.78
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 262.86
    ACD/KOC (pH 7.4): 1877.78
    Polar Surface Area: 18 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 197.2±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00834  (Modified Grain method)
    Subcooled liquid VP: 0.0115 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):  88.39
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.665E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -3.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2318
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2053
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5365
 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):  1.53 Pa (0.0115 mm Hg)
  Log Koa (Koawin est  ): 6.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-006 
       Octanol/air (Koa) model:  1.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-005 
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  0.000106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0978 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.77
      Log Koc:  1.697 

 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 = 1.661 (BCF = 45.8)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      162.4  hours   (6.769 days)
    Half-Life from Model Lake :       1895  hours   (78.96 days)

 Removal In Wastewater Treatment:
    Total removal:               6.61  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.19  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.504           12.2         1000       
   Water     19              900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.506           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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