ChemSpider 2D Image | N'-(4-Phenyl-1,3-thiazol-2-yl)acetohydrazide | C11H11N3OS

N'-(4-Phenyl-1,3-thiazol-2-yl)acetohydrazide

  • Molecular FormulaC11H11N3OS
  • Average mass233.290 Da
  • Monoisotopic mass233.062286 Da
  • ChemSpider ID526379

More details:






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

Acetic acid, 2-(4-phenyl-2-thiazolyl)hydrazide [ACD/Index Name]
acetic acid, 2-[(2Z)-4-phenyl-2(3H)-thiazolylidene]hydrazide
N'-(4-Phenyl-1,3-thiazol-2-yl)acetohydrazid [German] [ACD/IUPAC Name]
N'-(4-Phenyl-1,3-thiazol-2-yl)acetohydrazide [ACD/IUPAC Name]
N'-(4-Phényl-1,3-thiazol-2-yl)acétohydrazide [French] [ACD/IUPAC Name]
N'-[(2Z)-4-Phenyl-1,3-thiazol-2(3H)-ylidene]acetohydrazide
20228-06-2 [RN]
Acetic acid N'-(4-phenyl-thiazol-2-yl)-hydrazide
Acetohydrazide, N2-(4-phenylthiazol-2-yl)-

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

AG-219/09031023 [DBID]
BAS 00439939 [DBID]
ZINC00323844 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.54
ACD/KOC (pH 5.5): 187.55
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.60
ACD/KOC (pH 7.4): 188.63
Polar Surface Area: 82 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 179.3±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-008  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  349.6
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.205e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.028E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -13.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7646
   Biowin2 (Non-Linear Model)     :   0.8168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3052
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4021
 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):  0.000137 Pa (1.03E-006 mm Hg)
  Log Koa (Koawin est  ): 15.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.441 
       Mackay model           :  0.636 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9740 E-12 cm3/molecule-sec
      Half-Life =     0.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1440
      Log Koc:  3.158 

 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 = 1.033 (BCF = 10.79)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.342E+011  hours   (2.643E+010 days)
    Half-Life from Model Lake : 6.919E+012  hours   (2.883E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       2.57e-008       19.8         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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