ChemSpider 2D Image | 1-(5-Bromo-2-thienyl)ethanamine | C6H8BrNS

1-(5-Bromo-2-thienyl)ethanamine

  • Molecular FormulaC6H8BrNS
  • Average mass206.103 Da
  • Monoisotopic mass204.956070 Da
  • ChemSpider ID3562625

More details:

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

1-(5-Brom-2-thienyl)ethanamin [German] [ACD/IUPAC Name]
1-(5-Bromo-2-thienyl)ethanamine [ACD/IUPAC Name]
1-(5-Bromo-2-thiényl)éthanamine [French] [ACD/IUPAC Name]
1-(5-Bromothien-2-yl)ethanamine
1-(5-bromothiophen-2-yl)ethanamine
129605-38-5 [RN]
2-Thiophenemethanamine, 5-bromo-α-methyl- [ACD/Index Name]
[129605-38-5] [RN]
1-(5-bromo-2-thienyl)ethylamine
1-(5-bromothiophen-2-yl)ethan-1-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD05215403 [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: 254.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 107.8±23.2 °C
    Index of Refraction: 1.602
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.12
    Polar Surface Area: 54 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 132.3±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0126  (Modified Grain method)
    Subcooled liquid VP: 0.0253 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):  5512
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.199E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -5.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6929
   Biowin2 (Non-Linear Model)     :   0.3809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3061
   Biowin6 (MITI Non-Linear Model):   0.1565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7760
 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):  3.37 Pa (0.0253 mm Hg)
  Log Koa (Koawin est  ): 7.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-007 
       Octanol/air (Koa) model:  5.41E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.21E-005 
       Mackay model           :  7.11E-005 
       Octanol/air (Koa) model:  0.000432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4285 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  539.1
      Log Koc:  2.732 

 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 = 0.992 (BCF = 9.812)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4777  hours   (199 days)
    Half-Life from Model Lake : 5.224E+004  hours   (2176 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.251           5.53         1000       
   Water     26.3            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 919 hr

    Click to predict properties on the Chemicalize site


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