3-Chlorophenolate

ChemSpider ID: 10757460
Molecular Formula: C₆H₄ClO
Monoisotopic mass: 126.995613 Da
Systematic name

3-Chlorophenolate
SMILES and InChIs

SMILES:

[O-]c1cc(Cl)ccc1 Copied

Std. InChI:

InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H/p-1 Copied

Std. InChIKey:

HORNXRXVQWOLPJ-UHFFFAOYSA-M Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.351	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.35	ACD/LogD (pH 7.4):	2.34
ACD/BCF (pH 5.5):	36.04	ACD/BCF (pH 7.4):	35.16
ACD/KOC (pH 5.5):	452.78	ACD/KOC (pH 7.4):	441.80
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	23.06 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	76.879 °C	Enthalpy of Vaporization:	46.868 kJ/mol
Boiling Point:	213.999 °C at 760 mmHg	Vapour Pressure:	0.108999997377396 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.16
    Log Kow (Exper. database match) =  2.50
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0688  (Modified Grain method)
    MP  (exp database):  32.6 deg C
    BP  (exp database):  214 deg C
    VP  (exp database):  1.25E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.149 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2595
       log Kow used: 2.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.6e+004 mg/L (20 deg C)
        Exper. Ref:  VERSCHUEREN,K (1977)  @2ND

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12734 mg/L
    Wat Sol (Exper. database match) =  26000.00
       Exper. Ref:  VERSCHUEREN,K (1977)  @2ND

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-007  atm-m3/mole
   Group Method:   5.60E-007  atm-m3/mole
   Exper Database: 3.45E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.485E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (exp database)
  Log Kaw used:  -4.851  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6197
   Biowin2 (Non-Linear Model)     :   0.5191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4329
   Biowin6 (MITI Non-Linear Model):   0.3927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1328
 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):  19.9 Pa (0.149 mm Hg)
  Log Koa (Koawin est  ): 7.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  5.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-006 
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  0.00044 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5844 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.225 (BCF = 16.79)
       log Kow used: 2.50 (expkow database)

 Volatilization from Water:
    Henry LC:  3.45E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1925  hours   (80.22 days)
    Half-Life from Model Lake :  2.11E+004  hours   (879.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.872           10.9         1000       
   Water     26.2            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.182           3.24e+003    0          
     Persistence Time: 474 hr