ChemSpider 2D Image | Benzyl 2-(5-chloro-2-thienyl)-4-quinolinecarboxylate | C21H14ClNO2S

Benzyl 2-(5-chloro-2-thienyl)-4-quinolinecarboxylate

  • Molecular FormulaC21H14ClNO2S
  • Average mass379.859 Da
  • Monoisotopic mass379.043365 Da
  • ChemSpider ID1812078

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(5-Chloro-2-thiényl)-4-quinoléinecarboxylate de benzyle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(5-chloro-2-thienyl)-, phenylmethyl ester [ACD/Index Name]
Benzyl 2-(5-chloro-2-thienyl)-4-quinolinecarboxylate [ACD/IUPAC Name]
Benzyl-2-(5-chlor-2-thienyl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03312161 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 543.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.6±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 106.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17804.50
ACD/KOC (pH 5.5): 38380.85
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17804.70
ACD/KOC (pH 7.4): 38381.27
Polar Surface Area: 67 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 282.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.16E-011  (Modified Grain method)
    Subcooled liquid VP: 9.04E-009 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):  0.03626
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.870E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6866
   Biowin2 (Non-Linear Model)     :   0.8142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0251
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3287
 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):  1.21E-006 Pa (9.04E-009 mm Hg)
  Log Koa (Koawin est  ): 15.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  440 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9878 E-12 cm3/molecule-sec
      Half-Life =     0.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.173E+006
      Log Koc:  6.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.854 (BCF = 7145)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+008  hours   (4.283E+006 days)
    Half-Life from Model Lake : 1.121E+009  hours   (4.673E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0064          18.4         1000       
   Water     3.6             900          1000       
   Soil      49.9            1.8e+003     1000       
   Sediment  46.5            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

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