ChemSpider 2D Image | AMITRIPTYNOL | C20H25NO

AMITRIPTYNOL

  • Molecular FormulaC20H25NO
  • Average mass295.419 Da
  • Monoisotopic mass295.193604 Da
  • ChemSpider ID13748

More details:






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

1159-03-1 [RN]
214-594-6 [EINECS]
5-(3-Dimethylamino-propyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ol
5-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ol [ACD/IUPAC Name]
5-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ol [German] [ACD/IUPAC Name]
5-[3-(Diméthylamino)propyl]-10,11-dihydro-5H-dibenzo[a,d][7]annulén-5-ol [French] [ACD/IUPAC Name]
5H-Dibenzo[a,d]cyclohepten-5-ol, 5-[3-(dimethylamino)propyl]-10,11-dihydro- [ACD/Index Name]
AMITRIPTYNOL
-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ol
10,11-Dihydro-5-(3-dimethylaminopropyl)-5H-dibenzo(a,d)cyclohepten-5-ol
More...

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

67H6DX3NOO [DBID]
AG-690/11629173 [DBID]
BAS 00269717 [DBID]
BRN 2148173 [DBID]
CBDivE_012358 [DBID]
CCRIS 4693 [DBID]
NSC269607 [DBID]
UNII:67H6DX3NOO [DBID]
UNII-67H6DX3NOO [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 413.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 186.4±26.0 °C
Index of Refraction: 1.583
Molar Refractivity: 91.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.33
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 13.54
Polar Surface Area: 23 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 273.6±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  2.054
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.244 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 :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.374E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3271
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9297  (months      )
   Biowin4 (Primary Survey Model) :   2.8430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6612
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 13.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0547 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.361E+004
      Log Koc:  4.373 

 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 = 2.637 (BCF = 433.5)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.232E+007  hours   (3.847E+006 days)
    Half-Life from Model Lake : 1.007E+009  hours   (4.197E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000407        2.59         1000       
   Water     8.03            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.33            1.3e+004     0          
     Persistence Time: 3.01e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement