ChemSpider 2D Image | Indenolol | C15H21NO2

Indenolol

  • Molecular FormulaC15H21NO2
  • Average mass247.333 Da
  • Monoisotopic mass247.157227 Da
  • ChemSpider ID64962

More details:






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

(±)-1-[Inden-4(or 7)-yloxy]-3-(isopropylamino)-2-propanol
1-(1H-Inden-4-yloxy)-3-(isopropylamino)-2-propanol [ACD/IUPAC Name]
1-(1H-Inden-4-yloxy)-3-(isopropylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(1H-Indén-4-yloxy)-3-(isopropylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(1H-Inden-4-yloxy)-3-(isopropylamino)propan-2-ol
1-(1H-inden-4-yloxy)-3-(propan-2-ylamino)propan-2-ol
1-[1H-Inden-4(or 7)-yloxy]-3-[(1-methylethyl)amino]-2-propanol
106656-86-4 [RN]
262-323-5 [EINECS]
2-Propanol, 1-(1H-inden-4-yloxy)-3-[(1-methylethyl)amino]- [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 418.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 207.1±28.7 °C
Index of Refraction: 1.560
Molar Refractivity: 72.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 11.98
Polar Surface Area: 41 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 225.4±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-007  (Modified Grain method)
    MP  (exp database):  88.5 deg C
    Subcooled liquid VP: 3.23E-006 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):  1283
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3145.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.009E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -10.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1289
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3456
   Biowin6 (MITI Non-Linear Model):   0.1706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3302
 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):  0.000431 Pa (3.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00697 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.7153 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  660.4
      Log Koc:  2.820 

 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 = 0.713 (BCF = 5.169)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.821E+008  hours   (1.592E+007 days)
    Half-Life from Model Lake : 4.168E+009  hours   (1.737E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       2.19e-005       0.746        1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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