Found 1904 results

Search term: MF = 'C_{11}H_{12}N_{4}O_{3}S'

ChemSpider 2D Image | (2-{(2E)-2-[(1-Methyl-1H-pyrrol-2-yl)methylene]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid | C11H12N4O3S

(2-{(2E)-2-[(1-Methyl-1H-pyrrol-2-yl)methylene]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid

  • Molecular FormulaC11H12N4O3S
  • Average mass280.303 Da
  • Monoisotopic mass280.063019 Da
  • ChemSpider ID10871507
  • Double-bond stereo - Double-bond stereo


More details:






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

(2-{(2E)-2-[(1-Methyl-1H-pyrrol-2-yl)methylen]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)essigsäure [German] [ACD/IUPAC Name]
(2-{(2E)-2-[(1-Methyl-1H-pyrrol-2-yl)methylene]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetic acid [ACD/IUPAC Name]
5-Thiazolidineacetic acid, 2-[(2E)-2-[(1-methyl-1H-pyrrol-2-yl)methylene]hydrazinylidene]-4-oxo-, (2E)- [ACD/Index Name]
Acide (2-{(2E)-2-[(1-méthyl-1H-pyrrol-2-yl)méthylène]hydrazino}-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acétique [French] [ACD/IUPAC Name]
[(2E)-2-{(2E)-[(1-Methyl-1H-pyrrol-2-yl)methylene]hydrazono}-4-oxo-1,3-thiazolidin-5-yl]acetic acid
[(2E)-2-{(2E)-[(1-methyl-1H-pyrrol-2-yl)methylidene]hydrazinylidene}-4-oxo-1,3-thiazolidin-5-yl]acetic acid
2-(2-((E)-((1-methyl-1H-pyrrol-2-yl)methylene)hydrazono)-4-oxothiazolidin-5-yl)acetic acid
2-[2-[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]-4-oxo-1,3-thiazol-5-yl]acetic acid
700350-93-2 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 71.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.89
ACD/LogD (pH 7.4): -2.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 65.9±7.0 dyne/cm
Molar Volume: 183.1±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-010  (Modified Grain method)
    Subcooled liquid VP: 2.57E-008 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):  3303
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.870E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -17.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8969
   Biowin2 (Non-Linear Model)     :   0.9139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8901  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0343  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2632
   Biowin6 (MITI Non-Linear Model):   0.0689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1876
 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):  3.43E-006 Pa (2.57E-008 mm Hg)
  Log Koa (Koawin est  ): 17.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.4619 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  566.8
      Log Koc:  2.753 

 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: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.901E+015  hours   (2.042E+014 days)
    Half-Life from Model Lake : 5.347E+016  hours   (2.228E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.24e-010       1.16         1000       
   Water     36              360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr




                    

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