ChemSpider 2D Image | 1-{3-[2-Hydroxy-3-(isobutylamino)propoxy]-4-methyl-2-thienyl}-3-phenyl-1-propanone | C21H29NO3S

1-{3-[2-Hydroxy-3-(isobutylamino)propoxy]-4-methyl-2-thienyl}-3-phenyl-1-propanone

  • Molecular FormulaC21H29NO3S
  • Average mass375.525 Da
  • Monoisotopic mass375.186829 Da
  • ChemSpider ID116145

More details:

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

1-(3-(2-Hydroxy-3-(2-methylpropylamino)propoxy)-4-methyl-2-thienyl)-3-phenyl-1-propanone
1-{3-[2-Hydroxy-3-(isobutylamino)propoxy]-4-methyl-2-thienyl}-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-{3-[2-Hydroxy-3-(isobutylamino)propoxy]-4-methyl-2-thienyl}-3-phenyl-1-propanone [ACD/IUPAC Name]
1-{3-[2-Hydroxy-3-(isobutylamino)propoxy]-4-méthyl-2-thiényl}-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[3-[2-hydroxy-3-[(2-methylpropyl)amino]propoxy]-4-methyl-2-thienyl]-3-phenyl- [ACD/Index Name]
1-(3-{2-HYDROXY-3-[(2-METHYLPROPYL)AMINO]PROPOXY}-4-METHYLTHIOPHEN-2-YL)-3-PHENYLPROPAN-1-ONE
131602-24-9 [RN]
LG 83-6-05

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

LG-83605 [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: 543.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 282.4±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.44
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 9.47
ACD/KOC (pH 7.4): 52.63
Polar Surface Area: 87 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 334.0±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-012  (Modified Grain method)
    Subcooled liquid VP: 4.94E-010 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):  12.38
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.662 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 :   1.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.383E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -13.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2575
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2345
   Biowin6 (MITI Non-Linear Model):   0.0484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3026
 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):  6.59E-008 Pa (4.94E-010 mm Hg)
  Log Koa (Koawin est  ): 17.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.5 
       Octanol/air (Koa) model:  6.84E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.6124 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3935
      Log Koc:  3.595 

 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 = 1.013 (BCF = 10.3)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.934E+011  hours   (3.722E+010 days)
    Half-Life from Model Lake : 9.746E+012  hours   (4.061E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       2.21e-005       1.92         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.67            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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