ChemSpider 2D Image | UNII:3V3Z2HK4LS | C20H23NO

UNII:3V3Z2HK4LS

  • Molecular FormulaC20H23NO
  • Average mass293.403 Da
  • Monoisotopic mass293.177979 Da
  • ChemSpider ID35026

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

(±)-1-(1-Methylamino-2-hydroxy-3-propyl)dibenzo[b,e]bicyclo[2.2.2.]octadiene
(±)-9-[2-Hydroxy-3-(methylamino)propyl]-9,10-dihydro-9,10-ethanoanthracene
(±)-a-[(Methylamino)methyl]-9,10-ethanoanthracene-9(10H)-ethanol
1-(9,10-ethanoanthracen-9(10H)-yl)-3-(methylamino)propan-2-ol
1-(Methylamino)-3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-2-propanol [ACD/IUPAC Name]
1-(Methylamino)-3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(Méthylamino)-3-(tétracyclo[6.6.2.02,7.09,14]hexadéca-2,4,6,9,11,13-hexaén-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(Methylamino)-3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)propan-2-ol
56433-44-4 [RN]
76679-95-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC310406 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 463.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 133.4±15.2 °C
Index of Refraction: 1.619
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.30
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 4.53
ACD/KOC (pH 7.4): 24.42
Polar Surface Area: 32 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 254.6±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-009  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  389
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.077E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -9.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7912
   Biowin2 (Non-Linear Model)     :   0.4810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2453
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4664
 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):  9.84E-006 Pa (7.38E-008 mm Hg)
  Log Koa (Koawin est  ): 12.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.0859 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.776E+004
      Log Koc:  4.577 

 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 = 0.945 (BCF = 8.812)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.446E+008  hours   (1.436E+007 days)
    Half-Life from Model Lake :  3.76E+009  hours   (1.567E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.000326        2.49         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.282           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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