Found 1 result

Search term: 52196-74-4 (Found by approved synonym)
ChemSpider 2D Image | 2,5-Diethoxychlorobenzene | C10H13ClO2

2,5-Diethoxychlorobenzene

  • Molecular FormulaC10H13ClO2
  • Average mass200.662 Da
  • Monoisotopic mass200.060410 Da
  • ChemSpider ID36793

More details:

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

2,5-Diethoxy-1-chlorobenzene
2,5-Diethoxychlorobenzene
257-728-9 [EINECS]
2-Chlor-1,4-diethoxybenzol [German] [ACD/IUPAC Name]
2-Chloro-1,4-diethoxybenzene [ACD/IUPAC Name]
2-Chloro-1,4-diéthoxybenzène [French] [ACD/IUPAC Name]
52196-74-4 [RN]
Benzene, 2-chloro-1,4-diethoxy- [ACD/Index Name]
Chloro-2,5-diethoxybenzene
[52196-74-4] [RN]
More...

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

I978KA1T71 [DBID]
MFCD00026765 [DBID]
NSC 89737 [DBID]
NSC89737 [DBID]
UNII:I978KA1T71 [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: 273.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 96.7±17.0 °C
Index of Refraction: 1.501
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 212.56
ACD/KOC (pH 5.5): 1612.94
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 212.56
ACD/KOC (pH 7.4): 1612.94
Polar Surface Area: 18 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 182.4±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0103  (Modified Grain method)
    Subcooled liquid VP: 0.0162 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):  25.6
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-005  atm-m3/mole
   Group Method:   5.48E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -2.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7334
   Biowin2 (Non-Linear Model)     :   0.9334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5471  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6361
   Biowin6 (MITI Non-Linear Model):   0.6028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3964
 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):  2.16 Pa (0.0162 mm Hg)
  Log Koa (Koawin est  ): 6.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-006 
       Octanol/air (Koa) model:  1.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-005 
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.000118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4320 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  471.5
      Log Koc:  2.673 

 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 = 2.212 (BCF = 162.8)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00548 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.597  hours
    Half-Life from Model Lake :      136.2  hours   (5.675 days)

 Removal In Wastewater Treatment:
    Total removal:              72.48  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    14.87  percent
    Total to Air:               57.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63            10.1         1000       
   Water     15              900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  2.11            8.1e+003     0          
     Persistence Time: 537 hr

Click to predict properties on the Chemicalize site


Advertisement