ChemSpider 2D Image | Cotriptyline | C20H21NO

Cotriptyline

  • Molecular FormulaC20H21NO
  • Average mass291.387 Da
  • Monoisotopic mass291.162323 Da
  • ChemSpider ID64945

More details:






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

(10,11-Dihydro-5H-dibenzo[a,d]cycloheptenylidene-5)-3-dimethylamino-2-propanone
1-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yliden)-3-(dimethylamino)aceton [German] [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-3-(dimethylamino)acetone [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[a,d][7]annulén-5-ylidène)-3-(diméthylamino)acétone [French] [ACD/IUPAC Name]
1-(Dimethylamino)-3-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-2-propanone
1-(Dimethylamino)-3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-2-propanone
2-Propanone, 1-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-3-(dimethylamino)- [ACD/Index Name]
3110
34662-67-4 [RN]
Cotriptilina [Spanish]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 430.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 159.6±14.8 °C
Index of Refraction: 1.637
Molar Refractivity: 91.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 37.98
ACD/KOC (pH 5.5): 199.19
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 623.88
ACD/KOC (pH 7.4): 3272.10
Polar Surface Area: 20 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 254.9±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-007  (Modified Grain method)
    Subcooled liquid VP: 6.53E-006 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):  4.619
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8412 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.864E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -7.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5197
   Biowin2 (Non-Linear Model)     :   0.0659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1282  (months      )
   Biowin4 (Primary Survey Model) :   2.9800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1111
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8444
 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):  0.000871 Pa (6.53E-006 mm Hg)
  Log Koa (Koawin est  ): 11.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00345 
       Octanol/air (Koa) model:  0.192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  0.939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.6621 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.621E+004
      Log Koc:  4.665 

 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 = 2.341 (BCF = 219.2)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.595E+006  hours   (1.498E+005 days)
    Half-Life from Model Lake : 3.922E+007  hours   (1.634E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.00138         0.642        1000       
   Water     8.93            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.37            1.3e+004     0          
     Persistence Time: 2.76e+003 hr




                    

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