ChemSpider 2D Image | 21-(2-Hydroxyethyl)-4-methylatid-16-en-15-ol | C22H35NO2


  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID214291

More details:

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

1H,7H-6a,9-Ethano-4,10b-propanobenz[h]isoquinoline-2(3H)-ethanol, octahydro-7-hydroxy-4-methyl-8-methylene- [ACD/Index Name]
21-(2-Hydroxyethyl)-4-methylatid-16-en-15-ol [ACD/IUPAC Name]
21-(2-Hydroxyethyl)-4-methylatid-16-en-15-ol [German] [ACD/IUPAC Name]
21-(2-Hydroxyéthyl)-4-méthylatid-16-én-15-ol [French] [ACD/IUPAC Name]

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

AIDS159917 [DBID]
AIDS-159917 [DBID]
NSC56462 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 498.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.3±6.0 kJ/mol
Flash Point: 246.1±27.4 °C
Index of Refraction: 1.592
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.04
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 13.31
ACD/KOC (pH 7.4): 70.39
Polar Surface Area: 44 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 296.0±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-011  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  17.1
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.41 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 :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1435
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8644  (months      )
   Biowin4 (Primary Survey Model) :   2.8598  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4832
   Biowin6 (MITI Non-Linear Model):   0.0911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1929
 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):  5.91E-007 Pa (4.43E-009 mm Hg)
  Log Koa (Koawin est  ): 12.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08 
       Octanol/air (Koa) model:  0.624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.7315 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3687
      Log Koc:  3.567 

 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 = 2.540 (BCF = 347.1)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.976E+006  hours   (2.907E+005 days)
    Half-Life from Model Lake : 7.611E+007  hours   (3.171E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.028           1.32         1000       
   Water     11.8            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  5.91            1.3e+004     0          
     Persistence Time: 1.9e+003 hr


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