ChemSpider 2D Image | Levomepromazine | C19H24N2OS

Levomepromazine

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID65239
  • defined stereocentres - 1 of 1 defined stereocentres


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(-)-10-(3-Dimethylamino-2-methylpropyl)-2-methoxyphenothiazine
(2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethyl-1-propanamin [German] [ACD/IUPAC Name]
(2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethyl-1-propanamine [ACD/IUPAC Name]
(2R)-3-(2-Méthoxy-10H-phénothiazin-10-yl)-N,N,2-triméthyl-1-propanamine [French] [ACD/IUPAC Name]
(2R)-3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
(R)-(-)-2-Methoxy-N,N,β-trimethyl-10H-phenothiazine-10-propanamine
(R)-2-Methoxy-N,N,b-trimethyl-10H-phenothiazine-10-propanamine
10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,β-trimethyl-, (R)-
10H-Phenothiazine-10-propanamine, 2-methoxy-N,N,β-trimethyl-, (βR)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9G0LAW7ATQ [DBID]
Bayer 1213 [DBID]
CL 36467 [DBID]
CL 39743 [DBID]
RP 7044 [DBID]
SK&F 5116 [DBID]
AIDS001615 [DBID]
AIDS-001615 [DBID]
C07192 [DBID]
D00403 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Amine; Ether; Drug; Analgesic, Non-Narcotic; Antipsychotic Agent; Dopamine Antagonist; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D3041
    • Safety:

      N05AA02 Wikidata Q417204
    • Chemical Class:

      A member of the class of phenothiazines that is 10<element>H</element>-phenothiazine substituted by a (2<stereo>R</stereo>)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively. ChEBI CHEBI:6838
      A member of the class of phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 ; and 2 respectively. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6838

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

Density: 1.1±0.1 g/cm3
Boiling Point: 468.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.8±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 3.05
ACD/KOC (pH 5.5): 10.69
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 40.84
ACD/KOC (pH 7.4): 143.01
Polar Surface Area: 41 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 291.8±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) =  5.06
    Log Kow (Exper. database match) =  4.68
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-008  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.6645
       log Kow used: 4.68 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  20 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5305 mg/L
    Wat Sol (Exper. database match) =  20.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.984E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (exp database)
  Log Kaw used:  -8.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3126
   Biowin2 (Non-Linear Model)     :   0.0208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9056  (months      )
   Biowin4 (Primary Survey Model) :   2.8749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1322
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2358
 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):  0.000403 Pa (3.02E-006 mm Hg)
  Log Koa (Koawin est  ): 13.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00745 
       Octanol/air (Koa) model:  7.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.212 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.8296 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.209 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.961E+004
      Log Koc:  4.598 

 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 = 2.904 (BCF = 800.9)
       log Kow used: 4.68 (expkow database)

 Volatilization from Water:
    Henry LC:  3.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.714E+007  hours   (1.131E+006 days)
    Half-Life from Model Lake : 2.961E+008  hours   (1.234E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.000222        0.874        1000       
   Water     7.27            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  10.9            1.3e+004     0          
     Persistence Time: 3.18e+003 hr




                    

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