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ChemSpider 2D Image | 4-chloro-2,5-xylenol | C8H9ClO

4-chloro-2,5-xylenol

  • Molecular FormulaC8H9ClO
  • Average mass156.609 Da
  • Monoisotopic mass156.034195 Da
  • ChemSpider ID63921

More details:

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

1124-06-7 [RN]
2,5-Dimethyl-4-chlorophenol
214-388-6 [EINECS]
4-Chlor-2,5-dimethylphenol [German] [ACD/IUPAC Name]
4-Chloro-2,5-dimethylphenol [ACD/IUPAC Name]
4-Chloro-2,5-diméthylphénol [French] [ACD/IUPAC Name]
4-chloro-2,5-xylenol
Phenol, 4-chloro-2,5-dimethyl- [ACD/Index Name]
"4-CHLORO-2,5-DIMETHYLPHENOL"|"4-CHLORO-2,5-DIMETHYLPHENOL"
2,5-Xylenol, 4-chloro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC60151 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 245.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 102.2±25.9 °C
Index of Refraction: 1.558
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.25
ACD/KOC (pH 5.5): 1495.45
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.77
ACD/KOC (pH 7.4): 1491.70
Polar Surface Area: 20 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 132.4±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    Subcooled liquid VP: 0.0186 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):  450.4
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1380.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-007  atm-m3/mole
   Group Method:   6.43E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.895E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -4.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7157
   Biowin2 (Non-Linear Model)     :   0.6968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4160
   Biowin6 (MITI Non-Linear Model):   0.2949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4199
 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):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 7.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  2.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  0.00168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5521 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1186
      Log Koc:  3.074 

 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 = 1.804 (BCF = 63.67)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1141  hours   (47.53 days)
    Half-Life from Model Lake : 1.255E+004  hours   (522.9 days)

 Removal In Wastewater Treatment:
    Total removal:               8.51  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.316           8.14         1000       
   Water     18.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.738           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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