ChemSpider 2D Image | Odapipam | C19H20ClNO2

Odapipam

  • Molecular FormulaC19H20ClNO2
  • Average mass329.821 Da
  • Monoisotopic mass329.118256 Da
  • ChemSpider ID116932

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-(5S)-8-Chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
(5S)-8-Chlor-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol [German] [ACD/IUPAC Name]
(5S)-8-Chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol [ACD/IUPAC Name]
(5S)-8-Chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-méthyl-2,3,4,5-tétrahydro-1H-3-benzazépin-7-ol [French] [ACD/IUPAC Name]
(S)-8-Chloro-5-(2,3-dihydrobenzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol
131796-63-9 [RN]
1H-3-Benzazepin-7-ol, 8-chloro-5-(2,3-dihydro-7-benzofuranyl)-2,3,4,5-tetrahydro-3-methyl-, (5S)- [ACD/Index Name]
847PQF7ZN6
Odapipam [INN]
Odapipam [INN]
More...

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

7014 [DBID]
Nnc 756 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 232.2±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 1.98
ACD/KOC (pH 5.5): 11.51
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 90.03
ACD/KOC (pH 7.4): 523.71
Polar Surface Area: 33 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 259.8±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  135
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  450.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -9.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0806
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9069  (months      )
   Biowin4 (Primary Survey Model) :   2.8114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2332
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9918
 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):  2.19E-005 Pa (1.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  5.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.832 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 435.4457 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.686 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.287491 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.634 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.875E+004
      Log Koc:  4.688 

 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 = 2.339 (BCF = 218.3)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+008  hours   (4.484E+006 days)
    Half-Life from Model Lake : 1.174E+009  hours   (4.892E+007 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       0.000325        0.126        1000       
   Water     9               1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.39            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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