ChemSpider 2D Image | methopromazine | C18H22N2OS

methopromazine

  • Molecular FormulaC18H22N2OS
  • Average mass314.445 Da
  • Monoisotopic mass314.145294 Da
  • ChemSpider ID17796

More details:

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

10H-Phenothiazine-10-propanamine, 2-methoxy-N,N-dimethyl- [ACD/Index Name]
200-497-6 [EINECS]
2-Methoxy Promazine
2-Methoxy-N,N-dimethyl-10H-phenothiazine-10-propanamine
3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(2-Méthoxy-10H-phénothiazin-10-yl)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-(2-Methoxy-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine
3-Methoxy-10-(3'-dimethylaminopropyl)phenothiazine
61-01-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

592 [DBID]
RP 4632 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 461.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.1±28.7 °C
Index of Refraction: 1.604
Molar Refractivity: 94.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 7.43
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 22.25
ACD/KOC (pH 7.4): 89.32
Polar Surface Area: 41 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 275.0±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) =  4.64
    Log Kow (Exper. database match) =  4.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-006  (Modified Grain method)
    MP  (exp database):  44-48 deg C
    Subcooled liquid VP: 3.91E-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):  0.5221
       log Kow used: 4.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.084E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (exp database)
  Log Kaw used:  -8.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3192
   Biowin2 (Non-Linear Model)     :   0.0252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9366  (months      )
   Biowin4 (Primary Survey Model) :   2.8952  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0092
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9644
 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):  0.000521 Pa (3.91E-006 mm Hg)
  Log Koa (Koawin est  ): 13.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00575 
       Octanol/air (Koa) model:  16.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.1403 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.361 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.446E+004
      Log Koc:  4.388 

 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 = 3.073 (BCF = 1183)
       log Kow used: 4.90 (expkow database)

 Volatilization from Water:
    Henry LC:  2.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.531E+007  hours   (1.471E+006 days)
    Half-Life from Model Lake : 3.852E+008  hours   (1.605E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.000119        0.879        1000       
   Water     6.55            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  16              1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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