ChemSpider 2D Image | 4-[(2-Chloro-3-methylphenyl)amino]-3-thiophenecarboxylic acid | C12H10ClNO2S

4-[(2-Chloro-3-methylphenyl)amino]-3-thiophenecarboxylic acid

  • Molecular FormulaC12H10ClNO2S
  • Average mass267.731 Da
  • Monoisotopic mass267.012085 Da
  • ChemSpider ID2283190

More details:

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

3-Thiophenecarboxylic acid, 4-[(2-chloro-3-methylphenyl)amino]- [ACD/Index Name]
4-[(2-Chlor-3-methylphenyl)amino]-3-thiophencarbonsäure [German] [ACD/IUPAC Name]
4-[(2-Chloro-3-methylphenyl)amino]-3-thiophenecarboxylic acid [ACD/IUPAC Name]
Acide 4-[(2-chloro-3-méthylphényl)amino]-3-thiophènecarboxylique [French] [ACD/IUPAC Name]
16563-09-0 [RN]
3-Thiophenecarboxylic acid, 4-((2-chloro-3-methylphenyl)amino)-
3-Thiophenecarboxylic acid, 4-(2-chloro-m-toluidino)-
3-THIOPHENECARBOXYLICACID, 4-[(2-CHLORO-3-METHYLPHENYL)AMINO]-
4-((2-Chloro-3-methylphenyl)amino)thiophene-3-carboxylic acid
4-(2-Chloro-3-methylphenylamino)-3-thiophene carboxylate
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 403.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 197.6±28.7 °C
Index of Refraction: 1.686
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 217.10
ACD/KOC (pH 5.5): 756.36
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 5.22
ACD/KOC (pH 7.4): 18.19
Polar Surface Area: 78 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 185.7±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  5.022
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.891E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -9.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4354
   Biowin2 (Non-Linear Model)     :   0.1524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4274
 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):  0.000605 Pa (4.54E-006 mm Hg)
  Log Koa (Koawin est  ): 13.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00496 
       Octanol/air (Koa) model:  9.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6560 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  250.1
      Log Koc:  2.398 

 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: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.02E+008  hours   (4.251E+006 days)
    Half-Life from Model Lake : 1.113E+009  hours   (4.637E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       8.21e-005       1.28         1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.84            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

Click to predict properties on the Chemicalize site


Advertisement