ChemSpider 2D Image | 2-(10H-Phenothiazin-10-yl)acetohydrazide | C14H13N3OS

2-(10H-Phenothiazin-10-yl)acetohydrazide

  • Molecular FormulaC14H13N3OS
  • Average mass271.337 Da
  • Monoisotopic mass271.077942 Da
  • ChemSpider ID2093463

More details:






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

10H-Phenothiazine-10-acetic acid, hydrazide [ACD/Index Name]
125096-15-3 [RN]
2-(10H-Phenothiazin-10-yl)acetohydrazid [German] [ACD/IUPAC Name]
2-(10H-Phenothiazin-10-yl)acetohydrazide [ACD/IUPAC Name]
2-(10H-Phénothiazin-10-yl)acétohydrazide [French] [ACD/IUPAC Name]
[125096-15-3] [RN]
10H-Phenothiazine-10-aceticacid, hydrazide
2-(PHENOTHIAZIN-10-YL)ACETOHYDRAZIDE
MFCD01249325
tech.

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

Maybridge4_001570 [DBID]
ZINC00156843 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 526.1±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 272.0±27.1 °C
    Index of Refraction: 1.684
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.34
    ACD/KOC (pH 5.5): 455.34
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.41
    ACD/KOC (pH 7.4): 456.18
    Polar Surface Area: 84 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 203.8±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) =  2.41
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  470.68  (Adapted Stein & Brown method)
        Melting Pt (deg C):  198.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.2E-009  (Modified Grain method)
        Subcooled liquid VP: 1.5E-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):  12.09
           log Kow used: 2.41 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  37267 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.21E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.497E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.41  (KowWin est)
      Log Kaw used:  -12.531  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.941
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4131
       Biowin2 (Non-Linear Model)     :   0.0445
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3447  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.1683  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.4377
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9762
     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):  2E-005 Pa (1.5E-007 mm Hg)
      Log Koa (Koawin est  ): 14.941
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.15 
           Octanol/air (Koa) model:  214 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.844 
           Mackay model           :  0.923 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 192.0302 E-12 cm3/molecule-sec
          Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.668 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7108
          Log Koc:  3.852 
    
     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 = 1.159 (BCF = 14.42)
           log Kow used: 2.41 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.338E+011  hours   (5.573E+009 days)
        Half-Life from Model Lake : 1.459E+012  hours   (6.08E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.86  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.76  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       5.36e-007       1.34         1000       
       Water     17              900          1000       
       Soil      82.9            1.8e+003     1000       
       Sediment  0.119           8.1e+003     0          
         Persistence Time: 1.61e+003 hr
    
    
    
    
                        

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