ChemSpider 2D Image | promethazine sulfoxide | C17H20N2OS

promethazine sulfoxide

  • Molecular FormulaC17H20N2OS
  • Average mass300.418 Da
  • Monoisotopic mass300.129639 Da
  • ChemSpider ID56727

More details:

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

10-(2-(Dimethylamino)propyl)-10H-phenothiazine 5-oxide
10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, 5-oxide [ACD/Index Name]
7640-51-9 [RN]
N,N,α-Trimethyl-10H-phenothiazine-10-ethanamine 5-oxide
N,N-Dimethyl-1-(5-oxido-10H-phenothiazin-10-yl)-2-propanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1-(5-oxido-10H-phenothiazin-10-yl)-2-propanamine [ACD/IUPAC Name]
N,N-Diméthyl-1-(5-oxydo-10H-phénothiazin-10-yl)-2-propanamine [French] [ACD/IUPAC Name]
promethazine sulfoxide
(2RS)-N,N-Dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine S-Oxide
(2RS)-N,N-Dimethyl-1-(10H-phenothiazin-10-yl)propan-2-amine S-Oxide (Promethazine Sulphoxide)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G44A4PX06U [DBID]
UNII:G44A4PX06U [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: 461.6±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 233.0±25.7 °C
    Index of Refraction: 1.678
    Molar Refractivity: 89.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): -0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 1.89
    ACD/KOC (pH 7.4): 20.51
    Polar Surface Area: 43 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 63.8±5.0 dyne/cm
    Molar Volume: 236.5±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-008  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  112.6
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.573E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -11.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1940
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0257  (months      )
   Biowin4 (Primary Survey Model) :   2.8383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2856
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4556
 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):  0.000292 Pa (2.19E-006 mm Hg)
  Log Koa (Koawin est  ): 14.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  34.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.271 
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.2383 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6544
      Log Koc:  3.816 

 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 = 1.043 (BCF = 11.04)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.232E+010  hours   (1.347E+009 days)
    Half-Life from Model Lake : 3.526E+011  hours   (1.469E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.94e-007       1.14         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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