ChemSpider 2D Image | 1-(4-Bromo-2-thienyl)-2-[(2-methyl-2-propanyl)amino]ethanol | C10H16BrNOS

1-(4-Bromo-2-thienyl)-2-[(2-methyl-2-propanyl)amino]ethanol

  • Molecular FormulaC10H16BrNOS
  • Average mass278.209 Da
  • Monoisotopic mass277.013580 Da
  • ChemSpider ID2309325

More details:

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

1-(4-Brom-2-thienyl)-2-[(2-methyl-2-propanyl)amino]ethanol [German] [ACD/IUPAC Name]
1-(4-Bromo-2-thienyl)-2-[(2-methyl-2-propanyl)amino]ethanol [ACD/IUPAC Name]
1-(4-Bromo-2-thiényl)-2-[(2-méthyl-2-propanyl)amino]éthanol [French] [ACD/IUPAC Name]
2-Thiophenemethanol, 4-bromo-α-[[(1,1-dimethylethyl)amino]methyl]- [ACD/Index Name]
1-(4-Bromo-2-thienyl)-2-tert-butylaminoethanol
62673-56-7 [RN]
Ethanol, 1-(4-bromo-2-thienyl)-2-tert-butylamino-

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

BRN 1371161 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 362.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 173.0±26.5 °C
Index of Refraction: 1.565
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.40
Polar Surface Area: 61 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 201.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-006  (Modified Grain method)
    Subcooled liquid VP: 1.4E-005 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):  1087
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41030 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.298E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -8.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6334
   Biowin2 (Non-Linear Model)     :   0.1076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3706
   Biowin6 (MITI Non-Linear Model):   0.1307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4414
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 11.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  0.0661 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9105 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.7
      Log Koc:  2.250 

 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 = 0.622 (BCF = 4.183)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.959E+007  hours   (1.233E+006 days)
    Half-Life from Model Lake : 3.228E+008  hours   (1.345E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.000286        2.65         1000       
   Water     15.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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