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Search term: MF = 'C_{13}H_{12}BrNO_{3}S'
ChemSpider 2D Image | 5-Bromo-N-(3,4-dimethoxyphenyl)-2-thiophenecarboxamide | C13H12BrNO3S

5-Bromo-N-(3,4-dimethoxyphenyl)-2-thiophenecarboxamide

  • Molecular FormulaC13H12BrNO3S
  • Average mass342.208 Da
  • Monoisotopic mass340.972107 Da
  • ChemSpider ID1046481

More details:

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

2-Thiophenecarboxamide, 5-bromo-N-(3,4-dimethoxyphenyl)- [ACD/Index Name]
5-Brom-N-(3,4-dimethoxyphenyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Bromo-N-(3,4-dimethoxyphenyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
5-Bromo-N-(3,4-diméthoxyphényl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
5-bromo-N-(3,4-dimethoxyphenyl)thiophene-2-carboxamide
5-Bromo-thiophene-2-carboxylic acid (3,4-dimethoxy-phenyl)-amide
MFCD06004594

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

ZINC01054665 [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: 365.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 175.0±27.9 °C
Index of Refraction: 1.643
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 127.84
ACD/KOC (pH 5.5): 1120.90
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.81
ACD/KOC (pH 7.4): 1120.57
Polar Surface Area: 76 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 222.0±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-009  (Modified Grain method)
    Subcooled liquid VP: 2.44E-007 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):  16.98
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -10.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9483
   Biowin2 (Non-Linear Model)     :   0.9749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1365  (months      )
   Biowin4 (Primary Survey Model) :   3.5602  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4198
   Biowin6 (MITI Non-Linear Model):   0.1570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0121
 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):  3.25E-005 Pa (2.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0922 
       Octanol/air (Koa) model:  7.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.769 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.5793 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.9
      Log Koc:  2.217 

 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 = 1.652 (BCF = 44.92)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+009  hours   (4.879E+007 days)
    Half-Life from Model Lake : 1.277E+010  hours   (5.322E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       2.66e-005       2.04         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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