ChemSpider 2D Image | metiazinic acid | C15H13NO2S

metiazinic acid

  • Molecular FormulaC15H13NO2S
  • Average mass271.334 Da
  • Monoisotopic mass271.066711 Da
  • ChemSpider ID4020

More details:

Featured data source
The Merck Index Online

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

(10-Methyl-10H-phenothiazin-2-yl)acetic acid [ACD/IUPAC Name]
(10-Methyl-10H-phenothiazin-2-yl)essigsäure [German] [ACD/IUPAC Name]
10H-Phenothiazine-2-acetic acid, 10-methyl- [ACD/Index Name]
10-Methyl-10H-phenothiazine-2-acetic Acid
13993-65-2 [RN]
237-795-0 [EINECS]
Acide (10-méthyl-10H-phénothiazin-2-yl)acétique [French] [ACD/IUPAC Name]
acide métiazinique [French] [INN]
ácido metiazínico [Spanish] [INN]
acidum metiazinicum [Latin] [INN]
More...

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

12I0HHE2ZY [DBID]
2519 [DBID]
619561 [DBID]
Bayer 4512 [DBID]
D01189 [DBID]
RP 16091 [DBID]
UNII:12I0HHE2ZY [DBID]
UNII-12I0HHE2ZY [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: 482.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 245.7±28.4 °C
Index of Refraction: 1.676
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 49.88
ACD/KOC (pH 5.5): 243.81
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.09
Polar Surface Area: 66 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 204.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-007  (Modified Grain method)
    MP  (exp database):  144 deg C
    Subcooled liquid VP: 1.91E-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):  1.939
       log Kow used: 3.81 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  31 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.337 mg/L
    Wat Sol (Exper. database match) =  31.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -9.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5405
   Biowin2 (Non-Linear Model)     :   0.1362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0035
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9214
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 13.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  8.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.4853 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  684.1
      Log Koc:  2.835 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+008  hours   (8.605E+006 days)
    Half-Life from Model Lake : 2.253E+009  hours   (9.387E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       4.2e-005        1.27         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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