ChemSpider 2D Image | 1-(3-Bromo-2-thienyl)-2-(isopropylamino)ethanol | C9H14BrNOS

1-(3-Bromo-2-thienyl)-2-(isopropylamino)ethanol

  • Molecular FormulaC9H14BrNOS
  • Average mass264.183 Da
  • Monoisotopic mass262.997925 Da
  • ChemSpider ID2312960

More details:

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

1-(3-Brom-2-thienyl)-2-(isopropylamino)ethanol [German] [ACD/IUPAC Name]
1-(3-Bromo-2-thienyl)-2-(isopropylamino)ethanol [ACD/IUPAC Name]
1-(3-Bromo-2-thiényl)-2-(isopropylamino)éthanol [French] [ACD/IUPAC Name]
2-Thiophenemethanol, 3-bromo-α-[[(1-methylethyl)amino]methyl]- [ACD/Index Name]
1-(3-Bromo-2-thienyl)-2-isopropylaminoethanol
67226-96-4 [RN]
Ethanol, 1-(3-bromo-2-thienyl)-2-isopropylamino-
ETHANOL,1-(3-BROMO-2-THIENYL)-2-ISOPROPYLAMINO-

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

BRN 1370629 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 356.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 169.2±26.5 °C
Index of Refraction: 1.572
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.60
Polar Surface Area: 61 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 184.9±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-006  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  3187
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91356 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 :   2.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.319E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -8.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8240
   Biowin2 (Non-Linear Model)     :   0.4519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6638  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2937
   Biowin6 (MITI Non-Linear Model):   0.1184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6894
 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):  0.00307 Pa (2.3E-005 mm Hg)
  Log Koa (Koawin est  ): 11.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000978 
       Octanol/air (Koa) model:  0.031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0341 
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7715 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.1
      Log Koc:  2.104 

 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 = 0.272 (BCF = 1.872)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.822E+007  hours   (1.592E+006 days)
    Half-Life from Model Lake : 4.169E+008  hours   (1.737E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.000238        2.38         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0936          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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