ChemSpider 2D Image | 1-[(2-Methyl-2-propanyl)amino]-3-[(5-methyl-3-thienyl)oxy]-2-propanol | C12H21NO2S

1-[(2-Methyl-2-propanyl)amino]-3-[(5-methyl-3-thienyl)oxy]-2-propanol

  • Molecular FormulaC12H21NO2S
  • Average mass243.366 Da
  • Monoisotopic mass243.129303 Da
  • ChemSpider ID2330191

More details:

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

1-[(2-Methyl-2-propanyl)amino]-3-[(5-methyl-3-thienyl)oxy]-2-propanol [German] [ACD/IUPAC Name]
1-[(2-Methyl-2-propanyl)amino]-3-[(5-methyl-3-thienyl)oxy]-2-propanol [ACD/IUPAC Name]
1-[(2-Méthyl-2-propanyl)amino]-3-[(5-méthyl-3-thiényl)oxy]-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[(1,1-dimethylethyl)amino]-3-[(5-methyl-3-thienyl)oxy]- [ACD/Index Name]
1-(tert-Butylamino)-3-(5-methyl-3-thienyloxy)-2-propanol
1-(TERT-BUTYLAMINO)-3-[(5-METHYLTHIOPHEN-3-YL)OXY]PROPAN-2-OL
2-Propanol, 1-((1,1-dimethylethyl)amino)-3-((5-methyl-3-thienyl)oxy)-
2-Propanol, 1-(tert-butylamino)-3-(5-methyl-3-thienyloxy)-
86525-75-9 [RN]

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

BRN 4994348 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 372.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.3±27.9 °C
Index of Refraction: 1.525
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.75
Polar Surface Area: 70 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 225.0±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  3188
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28894 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.426E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -9.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9469
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5527
   Biowin6 (MITI Non-Linear Model):   0.3332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0747
 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):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 11.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.7422 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.397 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.7
      Log Koc:  2.129 

 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 = 0.377 (BCF = 2.38)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.403E+008  hours   (5.846E+006 days)
    Half-Life from Model Lake : 1.531E+009  hours   (6.377E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       6.27e-005       0.88         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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