ChemSpider 2D Image | NARANOL | C18H21NO2

NARANOL

  • Molecular FormulaC18H21NO2
  • Average mass283.365 Da
  • Monoisotopic mass283.157227 Da
  • ChemSpider ID28874

More details:

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

22292-91-7 [RN]
34256-91-2 [RN]
7aH-Naphtho[1',2':5,6]pyrano[3,2-c]pyridin-7a-ol, 8,9,10,11,11a,12-hexahydro-8,10-dimethyl- [ACD/Index Name]
8,10-Dimethyl-8,9,10,11,11a,12-hexahydro-7aH-benzo[5,6]chromeno[3,2-c]pyridin-7a-ol [ACD/IUPAC Name]
8,10-Dimethyl-8,9,10,11,11a,12-hexahydro-7aH-benzo[5,6]chromeno[3,2-c]pyridin-7a-ol [German] [ACD/IUPAC Name]
8,10-Diméthyl-8,9,10,11,11a,12-hexahydro-7aH-benzo[5,6]chroméno[3,2-c]pyridin-7a-ol [French] [ACD/IUPAC Name]
NARANOL
UNII:752168P7XM
W 5494A
naranolum
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 465.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 235.0±28.7 °C
Index of Refraction: 1.632
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.23
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 18.34
ACD/KOC (pH 7.4): 159.85
Polar Surface Area: 33 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 236.2±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-009  (Modified Grain method)
    Subcooled liquid VP: 9.8E-008 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):  201.7
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.988E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -10.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4100
   Biowin2 (Non-Linear Model)     :   0.1057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9731  (months      )
   Biowin4 (Primary Survey Model) :   3.0060  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1059
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4096
 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):  1.31E-005 Pa (9.8E-008 mm Hg)
  Log Koa (Koawin est  ): 14.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  38.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.7923 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2794
      Log Koc:  3.446 

 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 = 1.905 (BCF = 80.28)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.621E+009  hours   (1.092E+008 days)
    Half-Life from Model Lake :  2.86E+010  hours   (1.191E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       2.08e-005       1.14         1000       
   Water     9.45            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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