ChemSpider 2D Image | Methylene violet | C14H12N2OS

Methylene violet

  • Molecular FormulaC14H12N2OS
  • Average mass256.323 Da
  • Monoisotopic mass256.067047 Da
  • ChemSpider ID65826

More details:

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

Methylene violet
219-733-4 [EINECS]
2516-05-4 [RN]
3H-Phenothiazin-3-one, 7- (dimethylamino)-
3H-Phenothiazin-3-one, 7-(dimethylamino)- [ACD/Index Name]
7-(Dimethylamino)-3H-phenothiazin-3-on [German] [ACD/IUPAC Name]
7-(Dimethylamino)-3H-phenothiazin-3-one [ACD/IUPAC Name]
7-(Diméthylamino)-3H-phénothiazin-3-one [French] [ACD/IUPAC Name]
CI 52041
DIMETHYLTHIONOLINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C.I. 52041 [DBID]
216313_SIAL [DBID]
2516-05-04 [DBID]
52041 [DBID]
NSC 187694 [DBID]
NSC187694 [DBID]
ZINC03861522 [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: 429.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.6±28.7 °C
Index of Refraction: 1.679
Molar Refractivity: 74.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 72.85
ACD/KOC (pH 5.5): 739.79
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.20
ACD/KOC (pH 7.4): 773.85
Polar Surface Area: 58 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 198.0±7.0 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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-007  (Modified Grain method)
    Subcooled liquid VP: 1.47E-005 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):  287.4
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.811 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.299E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -8.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4271
   Biowin2 (Non-Linear Model)     :   0.0353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3554  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0265
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2967
 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):  0.00196 Pa (1.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00153 
       Octanol/air (Koa) model:  0.00993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0524 
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.2246 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  870.2
      Log Koc:  2.940 

 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 = 0.995 (BCF = 9.893)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.774E+006  hours   (4.073E+005 days)
    Half-Life from Model Lake : 1.066E+008  hours   (4.443E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.000904        1.04         1000       
   Water     19.8            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.0994          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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