ChemSpider 2D Image | Ethyl 2-{[(2-bromophenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate | C17H18BrNO4S

Ethyl 2-{[(2-bromophenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate

  • Molecular FormulaC17H18BrNO4S
  • Average mass412.298 Da
  • Monoisotopic mass411.013977 Da
  • ChemSpider ID1269833

More details:

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

2-{[2-(2-Bromophénoxy)acétyl]amino}-4,5-diméthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[2-(2-bromophenoxy)acetyl]amino]-4,5-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl 2-{[(2-bromophenoxy)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-{[(2-bromophenoxy)acetyl]amino}-4,5-dimethylthiophene-3-carboxylate
Ethyl-2-{[(2-bromphenoxy)acetyl]amino}-4,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
ethyl 2-[2-(2-bromophenoxy)acetamido]-4,5-dimethylthiophene-3-carboxylate
ethyl 2-[2-(2-bromophenoxy)acetylamino]-4,5-dimethylthiophene-3-carboxylate

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

ZINC01748170 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 551.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.4±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1877.87
ACD/KOC (pH 5.5): 7671.62
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1877.85
ACD/KOC (pH 7.4): 7671.53
Polar Surface Area: 93 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 283.5±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-011  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  0.1493
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.991E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -10.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0665
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0302  (months      )
   Biowin4 (Primary Survey Model) :   3.4738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5330
   Biowin6 (MITI Non-Linear Model):   0.2233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5348
 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):  9.68E-007 Pa (7.26E-009 mm Hg)
  Log Koa (Koawin est  ): 15.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1 
       Octanol/air (Koa) model:  1.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1518 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1456
      Log Koc:  3.163 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.119 (BCF = 1315)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.791E+009  hours   (1.163E+008 days)
    Half-Life from Model Lake : 3.044E+010  hours   (1.268E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.000303        3.42         1000       
   Water     6.32            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  17.7            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

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