ChemSpider 2D Image | oxitriptyline | C19H21NO2

oxitriptyline

  • Molecular FormulaC19H21NO2
  • Average mass295.375 Da
  • Monoisotopic mass295.157227 Da
  • ChemSpider ID31863

More details:






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

10,11-Dihydro-5-(dimethylcarbamoyl)methoxy-5H-dibenzo[a,d]cycloheptene
2-((10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy)-N,N-dimethylacetamide
2-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-N,N-dimethylacetamid [German] [ACD/IUPAC Name]
2-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yloxy)-N,N-dimethylacetamide [ACD/IUPAC Name]
2-(10,11-Dihydro-5H-dibenzo[a,d][7]annulén-5-yloxy)-N,N-diméthylacétamide [French] [ACD/IUPAC Name]
2656
29541-85-3 [RN]
5YGV817KFT
Acetamide, 2-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-N,N-dimethyl- [ACD/Index Name]
oxitriptilina [Spanish] [INN]
More...

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

BRN 2060344 [DBID]
BS 7679 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.7±28.7 °C
Index of Refraction: 1.601
Molar Refractivity: 87.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 345.33
ACD/KOC (pH 5.5): 2282.84
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 345.33
ACD/KOC (pH 7.4): 2282.84
Polar Surface Area: 30 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 255.4±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-007  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.922
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.581 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.426E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -9.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5791
   Biowin2 (Non-Linear Model)     :   0.3166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0437
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0961
 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):  0.000329 Pa (2.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00911 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.422 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.1807 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9335
      Log Koc:  3.970 

 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 = 2.042 (BCF = 110.2)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.45E+007  hours   (2.688E+006 days)
    Half-Life from Model Lake : 7.037E+008  hours   (2.932E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000162        5.56         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.962           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form