ChemSpider 2D Image | TRIMEPRAZINE SULFOXIDE | C18H22N2OS

TRIMEPRAZINE SULFOXIDE

  • Molecular FormulaC18H22N2OS
  • Average mass314.445 Da
  • Monoisotopic mass314.145294 Da
  • ChemSpider ID2341180

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

10071-07-5 [RN]
10H-Phenothiazine-10-propanamine, N,N,β-trimethyl-, 5-oxide [ACD/Index Name]
N,N,2-Trimethyl-3-(5-oxido-10H-phenothiazin-10-yl)-1-propanamin [German] [ACD/IUPAC Name]
N,N,2-Trimethyl-3-(5-oxido-10H-phenothiazin-10-yl)-1-propanamine [ACD/IUPAC Name]
N,N,2-Triméthyl-3-(5-oxydo-10H-phénothiazin-10-yl)-1-propanamine [French] [ACD/IUPAC Name]
TRIMEPRAZINE SULFOXIDE
10H-Phenothiazine-10-propanamine, N,N-β-trimethyl-, 5-oxide
Alimemazine (oxide)
N,N-SS-TRIMETHYL-10H-PHENOTHIAZINE-10-PROPANAMINE 5-OXIDE
N,N-β-trimethyl-10H-phenothiazine-10-propanamine 5-oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UMU3524MW6 [DBID]
UNII:UMU3524MW6 [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: 476.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.7±25.7 °C
Index of Refraction: 1.665
Molar Refractivity: 93.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 12.84
Polar Surface Area: 43 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 252.7±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  35.48
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.615E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1873
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9947  (months      )
   Biowin4 (Primary Survey Model) :   2.8181  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2779
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4297
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 14.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  80.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.6657 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.182E+004
      Log Koc:  4.073 

 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 = 1.421 (BCF = 26.36)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.49E+010  hours   (1.037E+009 days)
    Half-Life from Model Lake : 2.716E+011  hours   (1.132E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       4.33e-007       1.19         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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