ChemSpider 2D Image | Ecopipam | C19H20ClNO

Ecopipam

  • Molecular FormulaC19H20ClNO
  • Average mass313.821 Da
  • Monoisotopic mass313.123352 Da
  • ChemSpider ID97053

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aS,13bR)-11-Chlor-7-methyl-6,6a,7,8,9,13b-hexahydro-5H-benzo[d]naphtho[2,1-b]azepin-12-ol [German] [ACD/IUPAC Name]
(6aS,13bR)-11-Chloro-7-methyl-6,6a,7,8,9,13b-hexahydro-5H-benzo[d]naphtho[2,1-b]azepin-12-ol [ACD/IUPAC Name]
(6aS,13bR)-11-Chloro-7-méthyl-6,6a,7,8,9,13b-hexahydro-5H-benzo[d]naphto[2,1-b]azépin-12-ol [French] [ACD/IUPAC Name]
0X748O646K
112108-01-7 [RN]
5H-Benzo[d]naphth[2,1-b]azepin-12-ol, 11-chloro-6,6a,7,8,9,13b-hexahydro-7-methyl-, (6aS,13bR)- [ACD/Index Name]
Ecopipam [INN]
Ecopipam [Spanish] [INN]
écopipam [French] [INN]
Ecopipamum [Latin] [INN]
More...

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

7797 [DBID]
Sch 39166 [DBID]
Sch-39166 [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: 451.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 227.1±28.7 °C
Index of Refraction: 1.617
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 3.36
ACD/KOC (pH 5.5): 15.69
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 157.21
ACD/KOC (pH 7.4): 735.28
Polar Surface Area: 23 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 257.2±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  93.86
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.707E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -9.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4903
   Biowin2 (Non-Linear Model)     :   0.0454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8761  (months      )
   Biowin4 (Primary Survey Model) :   2.7757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2555
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7380
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 13.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  13.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.4374 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.175E+005
      Log Koc:  5.912 

 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 = 2.567 (BCF = 369.1)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+008  hours   (5.642E+006 days)
    Half-Life from Model Lake : 1.477E+009  hours   (6.155E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.000127        1.76         1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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