ChemSpider 2D Image | 3656 | C16H23NO2

3656

  • Molecular FormulaC16H23NO2
  • Average mass261.359 Da
  • Monoisotopic mass261.172882 Da
  • ChemSpider ID143322

More details:






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

1-((5,6-Dihydro-1-naphthyl)oxy)-3-(isopropylamino)-2-propanol
1-(5,6-Dihydro-1-naphtalényloxy)-3-(isopropylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(5,6-Dihydro-1-naphthalenyloxy)-3-(isopropylamino)-2-propanol [ACD/IUPAC Name]
1-(5,6-Dihydro-1-naphthalinyloxy)-3-(isopropylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(5,6-Dihydronaphthalen-1-yloxy)-3-(isopropylamino)propan-2-ol
27581-02-8 [RN]
2-Propanol, 1-[(5,6-dihydro-1-naphthalenyl)oxy]-3-[(1-methylethyl)amino]- [ACD/Index Name]
3656
5U6118QYHK
Idropranolol
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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: 432.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 215.4±28.7 °C
Index of Refraction: 1.551
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 20.87
Polar Surface Area: 41 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 243.2±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  408
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1551.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -9.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1223
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6730  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3236
   Biowin6 (MITI Non-Linear Model):   0.1481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2101
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 13.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  2.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.4152 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1218
      Log Koc:  3.086 

 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 = 1.092 (BCF = 12.35)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.958E+008  hours   (1.232E+007 days)
    Half-Life from Model Lake : 3.227E+009  hours   (1.345E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       4e-005          0.742        1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.412           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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