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ChemSpider 2D Image | 4-Chloro-3-ethyl-5-methylphenol | C9H11ClO

4-Chloro-3-ethyl-5-methylphenol

  • Molecular FormulaC9H11ClO
  • Average mass170.636 Da
  • Monoisotopic mass170.049850 Da
  • ChemSpider ID215968

More details:

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

4-Chlor-3-ethyl-5-methylphenol [German] [ACD/IUPAC Name]
4-Chloro-3-ethyl-5-methylphenol [ACD/IUPAC Name]
4-Chloro-3-éthyl-5-méthylphénol [French] [ACD/IUPAC Name]
Phenol, 4-chloro-3-ethyl-5-methyl- [ACD/Index Name]
1125-66-2 [RN]
126371-03-7 [RN]
4-chloro-3-ethyl-5-methyl-phenol
MFCD00085401

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

NSC60263 [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: 267.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 115.2±25.9 °C
Index of Refraction: 1.550
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 336.59
ACD/KOC (pH 5.5): 2241.29
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 335.11
ACD/KOC (pH 7.4): 2231.44
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 148.9±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00318  (Modified Grain method)
    Subcooled liquid VP: 0.007 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):  147.7
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  436.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-007  atm-m3/mole
   Group Method:   9.96E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.834E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -4.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7090
   Biowin2 (Non-Linear Model)     :   0.6531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2775
   Biowin6 (MITI Non-Linear Model):   0.1559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2495
 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):  0.933 Pa (0.007 mm Hg)
  Log Koa (Koawin est  ): 8.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  4.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  0.00391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4992 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2292
      Log Koc:  3.360 

 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 = 2.182 (BCF = 152.1)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      769.2  hours   (32.05 days)
    Half-Life from Model Lake :       8501  hours   (354.2 days)

 Removal In Wastewater Treatment:
    Total removal:              19.78  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           3.98         1000       
   Water     17.5            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  2.24            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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