ChemSpider 2D Image | 10-HYDROXYNORTRIPTYLINE, (Z)- | C19H21NO

10-HYDROXYNORTRIPTYLINE, (Z)-

  • Molecular FormulaC19H21NO
  • Average mass279.376 Da
  • Monoisotopic mass279.162323 Da
  • ChemSpider ID4926053

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[3-(Methylamino)propyliden]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-ol [German] [ACD/IUPAC Name]
(5Z)-5-[3-(Methylamino)propylidene]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-10-ol [ACD/IUPAC Name]
(5Z)-5-[3-(Méthylamino)propylidène]-10,11-dihydro-5H-dibenzo[a,d][7]annulén-10-ol [French] [ACD/IUPAC Name]
(Z)-10,11-Dihydro-5-(3-(methylamino)propylidene)-5H-dibenzo(a,d)cyclohepten-10-ol
10-HYDROXYNORTRIPTYLINE, (Z)-
10-HYDROXYNORTRIPTYLINE, (Z)-(-)-
10-HYDROXYNORTRIPTYLINE, (Z)-(+)-
115460-05-4 [RN]
115460-06-5 [RN]
47132-19-4 [RN]
More...

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

411I184MG3 [DBID]
7A43OTR1B8 [DBID]
DQQ770F8UO [DBID]
UNII:411I184MG3 [DBID]
UNII:7A43OTR1B8 [DBID]
UNII:DQQ770F8UO [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 462.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 142.0±19.4 °C
Index of Refraction: 1.658
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.82
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 7.36
Polar Surface Area: 32 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 239.8±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-009  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  23.67
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  361.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.457E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9818
   Biowin2 (Non-Linear Model)     :   0.8637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1811
   Biowin6 (MITI Non-Linear Model):   0.0566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1929
 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):  7.91E-006 Pa (5.93E-008 mm Hg)
  Log Koa (Koawin est  ): 13.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.379 
       Octanol/air (Koa) model:  8.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.932 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.5424 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.173E+004
      Log Koc:  4.337 

 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 = 1.763 (BCF = 57.99)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.584E+008  hours   (3.577E+007 days)
    Half-Life from Model Lake : 9.365E+009  hours   (3.902E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000149        0.15         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.443           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement