ChemSpider 2D Image | 2-({1-[3-(Trifluoromethyl)phenyl]-2-propanyl}amino)ethyl 4-chloro-3-sulfamoylbenzoate | C19H20ClF3N2O4S

2-({1-[3-(Trifluoromethyl)phenyl]-2-propanyl}amino)ethyl 4-chloro-3-sulfamoylbenzoate

  • Molecular FormulaC19H20ClF3N2O4S
  • Average mass464.886 Da
  • Monoisotopic mass464.078430 Da
  • ChemSpider ID29378

More details:

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

2-({1-[3-(Trifluormethyl)phenyl]-2-propanyl}amino)ethyl-4-chlor-3-sulfamoylbenzoat [German] [ACD/IUPAC Name]
2-({1-[3-(Trifluoromethyl)phenyl]-2-propanyl}amino)ethyl 4-chloro-3-sulfamoylbenzoate [ACD/IUPAC Name]
4-Chloro-3-sulfamoylbenzoate de 2-({1-[3-(trifluorométhyl)phényl]-2-propanyl}amino)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-(aminosulfonyl)-4-chloro-, 2-[[1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl]amino]ethyl ester [ACD/Index Name]
1204 SE
23189-05-1 [RN]
Benzoic acid, 3-(aminosulfonyl)-4-chloro-, 2-((1-methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl ester
Benzoic acid, 4-chloro-3-sulfamoyl-, 2-((α-methyl-m-(trifluoromethyl)phenethyl)amino)ethyl ester
BENZOIC ACID,3-(AMINOSULFONYL)-4-CHLORO-,2-[[1-METHYL-2-[3-(TRIFLUOROMETHYL)PHENYL]ETHYL]AMINO]ETHYL ESTER
ETHANOL, 2-(α-METHYL-m-TRIFLUOROMETHYLPHENETHYLAMINO)-, 4-CHLORO-3-SULFAMOYL

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

BRN 2825638 [DBID]
S 1204 [DBID]
S-1204 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 581.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.5±32.9 °C
Index of Refraction: 1.546
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 9.24
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 78.40
ACD/KOC (pH 7.4): 454.97
Polar Surface Area: 107 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 337.7±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.75E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-008 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):  2.91
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.839E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -10.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2061
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5421  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1852
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2003
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 14.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  140 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8579 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.497E+005
      Log Koc:  5.544 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.477E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.432  days   
  Kb Half-Life at pH 7:      54.323  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.567 (BCF = 368.7)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+009  hours   (7.041E+007 days)
    Half-Life from Model Lake : 1.844E+010  hours   (7.681E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.000149        6.96         1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.3e+003 hr

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