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Search term: MF = 'C_{12}H_{12}BrNOS'
ChemSpider 2D Image | N-(2-Bromophenyl)-3-methoxy-N-methyl-2-thiophenamine | C12H12BrNOS

N-(2-Bromophenyl)-3-methoxy-N-methyl-2-thiophenamine

  • Molecular FormulaC12H12BrNOS
  • Average mass298.199 Da
  • Monoisotopic mass296.982300 Da
  • ChemSpider ID4235877

More details:

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

2-Thiophenamine, N-(2-bromophenyl)-3-methoxy-N-methyl- [ACD/Index Name]
N-(2-Bromophenyl)-3-methoxy-N-methyl-2-thiophenamine [ACD/IUPAC Name]
N-(2-Bromophényl)-3-méthoxy-N-méthyl-2-thiophénamine [French] [ACD/IUPAC Name]
N-(2-Bromphenyl)-3-methoxy-N-methyl-2-thiophenamin [German] [ACD/IUPAC Name]
(2-bromophenyl)(3-methoxy(2-thienyl))methylamine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 381.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.3±26.5 °C
Index of Refraction: 1.637
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 363.30
ACD/KOC (pH 5.5): 2367.18
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 363.32
ACD/KOC (pH 7.4): 2367.33
Polar Surface Area: 41 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 203.7±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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):  1.399
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.001E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -4.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4219
   Biowin2 (Non-Linear Model)     :   0.0532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0913  (months      )
   Biowin4 (Primary Survey Model) :   3.0531  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1523
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7925
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 9.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  0.000929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.0692 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0944 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1559
      Log Koc:  3.193 

 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 = 2.865 (BCF = 732.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3665  hours   (152.7 days)
    Half-Life from Model Lake : 4.013E+004  hours   (1672 days)

 Removal In Wastewater Treatment:
    Total removal:              62.66  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0311          1.27         1000       
   Water     11.2            1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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