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Search term: MF = 'C_{12}H_{10}BrNO_{2}S'
ChemSpider 2D Image | Methyl 2-amino-4-(4-bromophenyl)-3-thiophenecarboxylate | C12H10BrNO2S

Methyl 2-amino-4-(4-bromophenyl)-3-thiophenecarboxylate

  • Molecular FormulaC12H10BrNO2S
  • Average mass312.182 Da
  • Monoisotopic mass310.961548 Da
  • ChemSpider ID621411

More details:

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

2-Amino-4-(4-bromophényl)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Amino-4-(4-bromo-phenyl)-thiophene-3-carboxylic acid methyl ester
3-Thiophenecarboxylic acid, 2-amino-4-(4-bromophenyl)-, methyl ester [ACD/Index Name]
Methyl 2-amino-4-(4-bromophenyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-amino-4-(4-bromophenyl)thiophene-3-carboxylate
Methyl-2-amino-4-(4-bromphenyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-Amino-4-(4-bromo-phenyl)-thiophene-3-carboxylic
2-Amino-4-(4-bromo-phenyl)-thiophene-3-carboxylicacid methyl ester
331838-92-7 [RN]
65234-09-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3001/0126412 [DBID]
AG-690/11571185 [DBID]
BAS 00613345 [DBID]
MFCD01050445 [DBID]
ZINC00105289 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 423.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 210.0±28.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 402.87
    ACD/KOC (pH 5.5): 2549.06
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 402.87
    ACD/KOC (pH 7.4): 2549.07
    Polar Surface Area: 81 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 200.6±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  13.38
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.605E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4290
   Biowin2 (Non-Linear Model)     :   0.2830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3785  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1777
   Biowin6 (MITI Non-Linear Model):   0.0413
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1734
 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):  0.000531 Pa (3.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00565 
       Octanol/air (Koa) model:  0.0723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6090 E-12 cm3/molecule-sec
      Half-Life =     1.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725.3
      Log Koc:  2.861 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.907 (BCF = 80.68)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.071E+006  hours   (2.113E+005 days)
    Half-Life from Model Lake : 5.532E+007  hours   (2.305E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.0019          33.7         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.66            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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