ChemSpider 2D Image | Alentemol | C19H25NO


  • Molecular FormulaC19H25NO
  • Average mass283.408 Da
  • Monoisotopic mass283.193604 Da
  • ChemSpider ID54603

More details:

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

1H-Phenalen-5-ol, 2-(dipropylamino)-2,3-dihydro- [ACD/Index Name]
2-(Dipropylamino)-2,3-dihydro-1H-phenalen-5-ol [ACD/IUPAC Name]
2-(Dipropylamino)-2,3-dihydro-1H-phenalen-5-ol [German] [ACD/IUPAC Name]
2-(Dipropylamino)-2,3-dihydro-1H-phénalén-5-ol [French] [ACD/IUPAC Name]
Alentemol [Wiki]
112891-97-1 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 464.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 238.3±27.4 °C
Index of Refraction: 1.614
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 8.02
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 40.87
ACD/KOC (pH 7.4): 169.09
Polar Surface Area: 23 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 256.2±5.0 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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-008  (Modified Grain method)
    Subcooled liquid VP: 2.34E-007 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):  6.763
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9235 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.241E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6203
   Biowin2 (Non-Linear Model)     :   0.1739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2103  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1543
   Biowin6 (MITI Non-Linear Model):   0.0334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7969
 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):  3.12E-005 Pa (2.34E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0962 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.0740 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.219E+004
      Log Koc:  4.086 

 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 = 2.320 (BCF = 208.8)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.068E+006  hours   (4.452E+004 days)
    Half-Life from Model Lake : 1.166E+007  hours   (4.857E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0209          1.36         1000       
   Water     13.3            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  2.59            8.1e+003     0          
     Persistence Time: 1.49e+003 hr


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