Found 1 result

Search term: IYBOZZUIHABJFI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-(1,2-Dihydro-5-acenaphthylenyl)-2-(dipropylamino)ethanol | C20H27NO

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

  • Molecular FormulaC20H27NO
  • Average mass297.435 Da
  • Monoisotopic mass297.209259 Da
  • ChemSpider ID192805

More details:

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

1-(1,2-Dihydro-5-acenaphthylenyl)-2-(dipropylamino)ethanol [ACD/IUPAC Name]
1-(1,2-Dihydro-5-acenaphthylenyl)-2-(dipropylamino)ethanol [German] [ACD/IUPAC Name]
1-(1,2-Dihydro-5-acénaphtylényl)-2-(dipropylamino)éthanol [French] [ACD/IUPAC Name]
5-Acenaphthylenemethanol, α-[(dipropylamino)methyl]-1,2-dihydro- [ACD/Index Name]
1-(1,2-DIHYDROACENAPHTHYLEN-5-YL)-2-(DIPROPYLAMINO)ETHAN-1-OL
1-(1,2-DIHYDROACENAPHTHYLEN-5-YL)-2-(DIPROPYLAMINO)ETHANOL
5-Acenaphthylenemethanol, α-[ (dipropylamino)methyl]-1, 2-dihydro-
5-Acenaphthylenemethanol, α-[(dipropylamino)methyl]-1,2-dihydro-
69727-18-0 [RN]
89675-37-6 [RN]

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

NSC7454 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 185.9±22.0 °C
Index of Refraction: 1.609
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 2.32
ACD/KOC (pH 5.5): 9.70
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 73.72
ACD/KOC (pH 7.4): 308.77
Polar Surface Area: 23 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 272.3±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-009  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  6.506
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.315 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 :   4.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.757E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -6.690  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5594
   Biowin2 (Non-Linear Model)     :   0.0895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1712
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9087
 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):  2.43E-005 Pa (1.82E-007 mm Hg)
  Log Koa (Koawin est  ): 11.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.124 
       Octanol/air (Koa) model:  0.129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.817 
       Mackay model           :  0.908 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 446.7331 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.239 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): 0.863 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.681E+004
      Log Koc:  4.225 

 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 = 3.176 (BCF = 1499)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.024E+005  hours   (8432 days)
    Half-Life from Model Lake : 2.208E+006  hours   (9.199E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.00979         0.314        1000       
   Water     11.3            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  27.5            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

Click to predict properties on the Chemicalize site


Advertisement