InChI=1/C7H4ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H

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Inherent Properties, Identifiers and References

ChemSpider ID:	15211345
Empirical Formula:	C₇H₄ClO₂
Molecular Weight:	155.5585
Nominal Mass:	Da
Average Mass:	Da
Monoisotopic Mass:	Da

Systematic Name:

SMILES:

c1cc(ccc1C(=O)[O])Cl Copy

InChI:

InChI=1/C7H4ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H Copy

InChIKey:

WFFGSXVYFFMQFK-UHFFFAOYAK

Std. InChI:

InChI=1S/C7H4ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H Copy

Std. InChIKey:

WFFGSXVYFFMQFK-UHFFFAOYSA-N

Patents

Articles

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	2.65	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.12	ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1.79	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	19.42	ACD/KOC (pH 7.4):	1
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	17.07 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	127.5 °C	Enthalpy of Vaporization:	55.6 kJ/mol
Boiling Point:	287.2 °C at 760 mmHg	Vapour Pressure:	0.00117 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.52
    Log Kow (Exper. database match) =  2.65
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-005  (Modified Grain method)
    MP  (exp database):  243 deg C
    Subcooled liquid VP: 0.00671 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):  387.1
       log Kow used: 2.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  72 mg/L (25 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  388.65 mg/L
    Wat Sol (Exper. database match) =  72.00
       Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-008  atm-m3/mole
   Group Method:   3.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (exp database)
  Log Kaw used:  -5.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6674
   Biowin2 (Non-Linear Model)     :   0.7672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6624
   Biowin6 (MITI Non-Linear Model):   0.6708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3177
 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):  0.895 Pa (0.00671 mm Hg)
  Log Koa (Koawin est  ): 8.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-006 
       Octanol/air (Koa) model:  3.34E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  0.00267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0279 E-12 cm3/molecule-sec
      Half-Life =    10.406 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.47
      Log Koc:  1.371 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.65 (expkow database)

 Volatilization from Water:
    Henry LC:  3.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.888E+004  hours   (786.8 days)
    Half-Life from Model Lake : 2.061E+005  hours   (8587 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.274           250          1000       
   Water     15.5            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.169           8.1e+003     0          
     Persistence Time: 1.58e+003 hr