ChemSpider 2D Image | 1-(1,2-Dihydro-5-acenaphthylenyl)-2-(dipentylamino)ethanol | C24H35NO

1-(1,2-Dihydro-5-acenaphthylenyl)-2-(dipentylamino)ethanol

  • Molecular FormulaC24H35NO
  • Average mass353.541 Da
  • Monoisotopic mass353.271851 Da
  • ChemSpider ID195126

More details:

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

1-(1,2-Dihydro-5-acenaphthylenyl)-2-(dipentylamino)ethanol [ACD/IUPAC Name]
1-(1,2-Dihydro-5-acenaphthylenyl)-2-(dipentylamino)ethanol [German] [ACD/IUPAC Name]
1-(1,2-Dihydro-5-acénaphtylényl)-2-(dipentylamino)éthanol [French] [ACD/IUPAC Name]
5-Acenaphthylenemethanol, α-[(dipentylamino)methyl]-1,2-dihydro- [ACD/Index Name]
1-(1,2-DIHYDROACENAPHTHYLEN-5-YL)-2-(DIPENTYLAMINO)ETHANOL
5427-80-5 [RN]
6285-75-2 [RN]

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

NSC13105 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 520.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 205.8±23.4 °C
Index of Refraction: 1.581
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 170.79
ACD/KOC (pH 5.5): 207.37
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 5021.06
ACD/KOC (pH 7.4): 6096.28
Polar Surface Area: 23 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 338.3±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-010  (Modified Grain method)
    Subcooled liquid VP: 7.66E-009 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):  0.06343
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11254 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 :   1.55E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -6.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7496
   Biowin2 (Non-Linear Model)     :   0.6389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9197  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2019
   Biowin6 (MITI Non-Linear Model):   0.0433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4402
 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):  1.02E-006 Pa (7.66E-009 mm Hg)
  Log Koa (Koawin est  ): 13.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94 
       Octanol/air (Koa) model:  3.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 452.3853 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.023 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.662498 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.607 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.945E+005
      Log Koc:  5.289 

 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 = 3.188 (BCF = 1543)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.103E+004  hours   (2959 days)
    Half-Life from Model Lake :  7.75E+005  hours   (3.229E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0123          0.312        1000       
   Water     4.2             360          1000       
   Soil      29.2            720          1000       
   Sediment  66.5            3.24e+003    0          
     Persistence Time: 1.2e+003 hr

Click to predict properties on the Chemicalize site


Advertisement