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6-(Carboxyamino)-2,3-dichlorobenzoic acid

ChemSpider ID: 14102399
Molecular Formula: C₈H₅Cl₂NO₄
Average mass: 250.035599 Da
Monoisotopic mass: 248.959564 Da
Systematic name

6-(Carboxyamino)-2,3-dichlorobenzoic acid
SMILES and InChIs

SMILES:

Clc1c(C(O)=O)c(ccc1Cl)NC(O)=O Copied

Std. InChI:

InChI=1S/C8H5Cl2NO4/c9-3-1-2-4(11-8(14)15)5(6(3)10)7(12)13/h1-2,11H,(H,12,13)(H,14,15) Copied

Std. InChIKey:

BUBMLBMMKXJPRU-UHFFFAOYSA-N Copied
Cite this record
CSID:14102399, http://www.chemspider.com/Chemical-Structure.14102399.html (accessed 01:55, 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:	2.724	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.00	ACD/LogD (pH 7.4):	-1.99
ACD/BCF (pH 5.5):	1.00	ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 5.5):	1.00	ACD/KOC (pH 7.4):	1.00
#H bond acceptors:	5	#H bond donors:	3
#Freely Rotating Bonds:	2	Polar Surface Area:	86.63 Å²
Index of Refraction:	1.7	Molar Refractivity:	54.147 cm³
Molar Volume:	139.946 cm³	Polarizability:	21.466 10^-24cm³
Surface Tension:	82.5429992675781 dyne/cm	Density:	1.787 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-007  (Modified Grain method)
    Subcooled liquid VP: 4.63E-006 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):  1669
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3125.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -13.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4405
   Biowin2 (Non-Linear Model)     :   0.1043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1641  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3740
   Biowin6 (MITI Non-Linear Model):   0.0797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1063
 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):  0.000617 Pa (4.63E-006 mm Hg)
  Log Koa (Koawin est  ): 15.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00486 
       Octanol/air (Koa) model:  514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2841 E-12 cm3/molecule-sec
      Half-Life =     2.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.3
      Log Koc:  1.780 

 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: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+012  hours   (5.116E+010 days)
    Half-Life from Model Lake : 1.339E+013  hours   (5.581E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       9.51e-009       59.9         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr