ChemSpider 2D Image | 1-(10H-Phenothiazin-10-yl)-2-propanyl methanesulfonate | C16H17NO3S2

1-(10H-Phenothiazin-10-yl)-2-propanyl methanesulfonate

  • Molecular FormulaC16H17NO3S2
  • Average mass335.441 Da
  • Monoisotopic mass335.064972 Da
  • ChemSpider ID231433

More details:

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

1-(10H-Phenothiazin-10-yl)-2-propanyl methanesulfonate [ACD/IUPAC Name]
1-(10H-Phenothiazin-10-yl)-2-propanyl-methansulfonat [German] [ACD/IUPAC Name]
10H-Phenothiazine-10-ethanol, α-methyl-, methanesulfonate (ester) [ACD/Index Name]
Méthanesulfonate de 1-(10H-phénothiazin-10-yl)-2-propanyle [French] [ACD/IUPAC Name]
1-(10H-PHENOTHIAZIN-10-YL)PROPAN-2-YL METHANESULFONATE
1-(PHENOTHIAZIN-10-YL)PROPAN-2-YL METHANESULFONATE
10,13-Dimethyltetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-oxiran]-17(2H)-one [ACD/IUPAC Name]
970-08-1 [RN]
98897-16-6 [RN]

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

NSC97892 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 526.7±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.3±27.1 °C
Index of Refraction: 1.627
Molar Refractivity: 90.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 610.06
ACD/KOC (pH 5.5): 3430.61
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 610.06
ACD/KOC (pH 7.4): 3430.61
Polar Surface Area: 80 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 255.0±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-009  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  0.341
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.073E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -8.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3826
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2031  (months      )
   Biowin4 (Primary Survey Model) :   3.0758  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3053
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3012
 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):  5.17E-005 Pa (3.88E-007 mm Hg)
  Log Koa (Koawin est  ): 12.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.058 
       Octanol/air (Koa) model:  0.675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.6732 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.358E+004
      Log Koc:  4.373 

 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 = 2.219 (BCF = 165.4)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.953E+007  hours   (8.138E+005 days)
    Half-Life from Model Lake : 2.131E+008  hours   (8.878E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.000989        1.33         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.59            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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