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5-chloro-3H-1,2-benzodioxole

ChemSpider ID: 13933604
Molecular Formula: C₇H₄ClO₂
Average mass: Da
Monoisotopic mass: Da
Systematic name

5-chloro-3H-1,2-benzodioxole
SMILES and InChIs

SMILES:

c1[c]c(cc2c1OOC2)Cl Copied

Std. InChI:

InChI=1S/C7H4ClO2/c8-6-1-2-7-5(3-6)4-9-10-7/h2-3H,4H2 Copied

Std. InChIKey:

NHAVRZASHWSETN-UHFFFAOYSA-N Copied
Cite this record
CSID:13933604, http://www.chemspider.com/Chemical-Structure.13933604.html (accessed 01:13, May 24, 2012) Copied

ChemSpider Searches

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

ACD/LogP:	2.401	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.40	ACD/LogD (pH 7.4):	2.40
ACD/BCF (pH 5.5):	39.31	ACD/BCF (pH 7.4):	39.31
ACD/KOC (pH 5.5):	481.91	ACD/KOC (pH 7.4):	481.91
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	18.46 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	80.189 °C	Enthalpy of Vaporization:	41.625 kJ/mol
Boiling Point:	197.796 °C at 760 mmHg	Vapour Pressure:	0.523000001907349 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0898  (Modified Grain method)
    Subcooled liquid VP: 0.109 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):  681.7
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.714E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -2.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4906
   Biowin2 (Non-Linear Model)     :   0.2262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4565  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2215
   Biowin6 (MITI Non-Linear Model):   0.1216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1402
 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):  14.5 Pa (0.109 mm Hg)
  Log Koa (Koawin est  ): 4.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-007 
       Octanol/air (Koa) model:  6.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-006 
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  5.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2470 E-12 cm3/molecule-sec
      Half-Life =     1.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 1.119 (BCF = 13.15)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000219 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.622  hours
    Half-Life from Model Lake :      155.3  hours   (6.473 days)

 Removal In Wastewater Treatment:
    Total removal:              11.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                9.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.58            31.1         1000       
   Water     23.6            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 540 hr