ChemSpider 2D Image | (1Z)-1-[Isopropyl(oxido)-lambda~5~-azanylidene]-3-(1-naphthyloxy)-2-propanol | C16H19NO3

(1Z)-1-[Isopropyl(oxido)-λ5-azanylidene]-3-(1-naphthyloxy)-2-propanol

  • Molecular FormulaC16H19NO3
  • Average mass273.327 Da
  • Monoisotopic mass273.136505 Da
  • ChemSpider ID4943434

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1-[Isopropyl(oxido)-λ5-azanyliden]-3-(1-naphthyloxy)-2-propanol [German] [ACD/IUPAC Name]
(1Z)-1-[Isopropyl(oxido)-λ5-azanylidene]-3-(1-naphthyloxy)-2-propanol [ACD/IUPAC Name]
(1Z)-1-[Isopropyl(oxydo)-λ5-azanylidène]-3-(1-naphtyloxy)-2-propanol [French] [ACD/IUPAC Name]
(3Z)-1-(naphthalen-1-yloxy)-3-[oxido(propan-2-yl)-λ5-azanylidene]propan-2-ol
2-Propanol, 1-[(1-methylethyl)oxidoazanylidene]-3-(1-naphthalenyloxy)-, (1Z)- [ACD/Index Name]
(1Z)-1-[isopropyl(oxido)imino]-3-(1-naphthyloxy)propan-2-ol
2-Propanol, 1-((1-methylethyl)imino)-3-(1-naphthalenyloxy)-, N-oxide, (E)-
3-(1-Naphthoxy)-2-hydroxypropionaldehyde N-isopropylnitrone
84418-34-8 [RN]
Propranolol N-aldonitrone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 278.8±28.2 °C
Index of Refraction: 1.601
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.71
ACD/KOC (pH 5.5): 1069.35
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.69
ACD/KOC (pH 7.4): 1069.22
Polar Surface Area: 58 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 237.4±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-016  (Modified Grain method)
    Subcooled liquid VP: 1.56E-013 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):  1.305e+005
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.007 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -18.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9076
   Biowin2 (Non-Linear Model)     :   0.9227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1988
   Biowin6 (MITI Non-Linear Model):   0.1416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5896
 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):  2.08E-011 Pa (1.56E-013 mm Hg)
  Log Koa (Koawin est  ): 16.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+005 
       Octanol/air (Koa) model:  2.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.1832 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 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    :  3568
      Log Koc:  3.552 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.991E+016  hours   (1.663E+015 days)
    Half-Life from Model Lake : 4.354E+017  hours   (1.814E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.27e-006       1.08         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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