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Inherent Properties, Identifiers and References
ChemSpider ID: 82837
Empirical Formula: C10H5Cl2NO2
Molecular Weight: 242.0582
Nominal Mass: 241 Da
Average Mass: 242.0582 Da
Monoisotopic Mass: 240.969734 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 3,7-dichloroquinoline-8-carboxylic acid
SMILES: O=C(O)c1c(Cl)ccc2cc(Cl)cnc12
InChI: InChI=1/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4​H,(H,14,15)
InChIKey: FFSSWMQPCJRCRV-UHFFFAOYAE
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

3,7-Dichl​oorchinol​ine-8-car​bonzuur [Dutch]

3,7-Dichl​orchinoli​n-8-carbo​nsaure [D​anish]

3,7-dichl​oro-8-qui​nolinecar​boxylic a​cid

3,7-Dichl​orquinoli​n-8-carbo​xylsyre [​Danish]

84087-01-4 [RN]

Acide 3,7​-dichloro​quinolein​e-8-carbo​xylique [French]

Acido 3,7​-dicloroc​hinolin-8​-carbossi​lico [Italian]

Acido 3,7​-dicloroq​uinolina-​8-carboxi​lico [Spanish]

BAS 514 H

BAS 514-H

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: 2.88
XLogP: 3.00
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.18 ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 1 ACD/KOC (pH 7.4): 1
#H bond acceptors: 3 #H bond donors: 1
#Freely Rotating Bonds: 1 Polar Surface Area: 39.19 Å2
Index of Refraction: 1.695 Molar Refractivity: 58.9 cm3
Molar Volume: 153.2 cm3 Polarizability: 23.35 10-24cm3
Surface Tension: 67.4 dyne/cm Density: 1.579 g/cm3
Flash Point: 199 °C Enthalpy of Vaporization: 69.28 kJ/mol
Boiling Point: 405.4 °C at 760 mmHg Vapour Pressure: 2.67E-07 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-008  (Modified Grain method)
    MP  (exp database):  274 deg C
    Subcooled liquid VP: 2.19E-005 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):  76.02
       log Kow used: 2.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.065 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1790.2 mg/L
    Wat Sol (Exper. database match) =  0.07
       Exper. Ref:  TOMLIN,C (1997); pH 7

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-012  atm-m3/mole
   Group Method:   9.52E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4443
   Biowin2 (Non-Linear Model)     :   0.1154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3389  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4142
   Biowin6 (MITI Non-Linear Model):   0.1218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0846
 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):  0.00292 Pa (2.19E-005 mm Hg)
  Log Koa (Koawin est  ): 12.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0358 
       Mackay model           :  0.0759 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2772 E-12 cm3/molecule-sec
      Half-Life =     8.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   100.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439.9
      Log Koc:  2.643 

 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: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.568E+007  hours   (3.987E+006 days)
    Half-Life from Model Lake : 1.044E+009  hours   (4.349E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.000167        201          1000       
   Water     13              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 1, 1, 0, 0, 4, 0, 0, 0, 0, 0, 3, 0, 0, 10, 2, 1, 0, 0, 6, 0, 0
CategoryTargetPDB CodeLASSO Score
Serine ProteasesFXa, factor Xa1f0r0.67
Other EnzymesInhA, enoyl ACP reductase1p440.23
Other EnzymesCOX-1, cyclooxygenase-11p4g0.17
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.08
Other EnzymesALR2, aldose reductase1ah30.06
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.04
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.02
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.02
KinasesP38 MAP, P38 mitogen activated protein1kv20.02
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.02
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.02
KinasesTK, thymidine kinase1kim0.02
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
KinasesHSP90, human heat shock protein 901uy60.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.01
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
Other EnzymesHIVPR, HIV protease1hpx0.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Other EnzymesNA, neuraminidase1a4g0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
Serine ProteasesThrombin1ba80.00
Serine ProteasesTrypsin1bju0.00