ChemSpider 2D Image | SK4930000 | C7H7ClO

SK4930000

  • Molecular FormulaC7H7ClO
  • Average mass142.583 Da
  • Monoisotopic mass142.018539 Da
  • ChemSpider ID11513

More details:

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

210-444-9 [EINECS]
2-Chlor-5-methylphenol [German] [ACD/IUPAC Name]
2-Chloro-5-methylphenol [ACD/IUPAC Name]
2-Chloro-5-méthylphénol [French] [ACD/IUPAC Name]
615-74-7 [RN]
6-Chloro-m-cresol
Phenol, 2-chloro-5-methyl- [ACD/Index Name]
QR BG E1 [WLN]
SK4930000
[615-74-7] [RN]
More...

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

16Z94994Z4 [DBID]
MFCD00002175 [DBID]
159557_ALDRICH [DBID]
BRN 2041487 [DBID]
CCRIS 4693 [DBID]
HSDB 7107 [DBID]
UNII:16Z94994Z4 [DBID]
UNII-16Z94994Z4 [DBID]
ZINC00388375 [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: 196.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 81.1±0.0 °C
Index of Refraction: 1.566
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.37
ACD/KOC (pH 5.5): 623.59
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.09
ACD/KOC (pH 7.4): 587.36
Polar Surface Area: 20 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 116.1±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) =  2.70
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Modified Grain method)
    MP  (exp database):  45.5 deg C
    BP  (exp database):  196 deg C
    Subcooled liquid VP: 0.212 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):  1036
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4212.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-007  atm-m3/mole
   Group Method:   6.00E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.499E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  -4.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6677
   Biowin2 (Non-Linear Model)     :   0.6116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4245
   Biowin6 (MITI Non-Linear Model):   0.3422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1435
 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):  28.3 Pa (0.212 mm Hg)
  Log Koa (Koawin est  ): 7.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-006 
       Mackay model           :  8.49E-006 
       Octanol/air (Koa) model:  0.000833 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6787 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 1.533 (BCF = 34.12)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  6E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1166  hours   (48.6 days)
    Half-Life from Model Lake : 1.282E+004  hours   (534.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.96  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.387           10           1000       
   Water     19.6            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.358           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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