Found 2125 results

Search term: MF = 'C_{10}H_{12}N_{2}O_{4}S'
ChemSpider 2D Image | Methyl 4-oxo-4-[2-(2-thienylcarbonyl)hydrazino]butanoate | C10H12N2O4S

Methyl 4-oxo-4-[2-(2-thienylcarbonyl)hydrazino]butanoate

  • Molecular FormulaC10H12N2O4S
  • Average mass256.278 Da
  • Monoisotopic mass256.051788 Da
  • ChemSpider ID1403144

More details:

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

4-Oxo-4-[2-(2-thiénylcarbonyl)hydrazino]butanoate de méthyle [French] [ACD/IUPAC Name]
Butanedioic acid, monomethyl ester, 2-(2-thienylcarbonyl)hydrazide [ACD/Index Name]
Methyl 4-oxo-4-[2-(2-thienylcarbonyl)hydrazino]butanoate [ACD/IUPAC Name]
Methyl-4-oxo-4-[2-(2-thienylcarbonyl)hydrazino]butanoat [German] [ACD/IUPAC Name]
328026-13-7 [RN]
4-Oxo-4-[N'-(thiophene-2-carbonyl)-hydrazino]-butyric acid methyl ester
AC1LWX3I
AGN-PC-0K951D
AKOS000501783
ARONIS011180
More...

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

AN-329/14726001 [DBID]
ZINC02132175 [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: 507.7±46.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.8±29.0 °C
    Index of Refraction: 1.552
    Molar Refractivity: 62.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.35
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.01
    ACD/KOC (pH 5.5): 35.17
    ACD/LogD (pH 7.4): 0.31
    ACD/BCF (pH 7.4): 1.01
    ACD/KOC (pH 7.4): 35.13
    Polar Surface Area: 113 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 194.7±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.52E-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):  766.6
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.839E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -11.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7997
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7730  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7070  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0444
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6941
 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):  1.14E-005 Pa (8.52E-008 mm Hg)
  Log Koa (Koawin est  ): 11.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8959 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.3
      Log Koc:  1.626 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.700  days   
  Kb Half-Life at pH 7:       4.646  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+010  hours   (4.786E+008 days)
    Half-Life from Model Lake : 1.253E+011  hours   (5.221E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.87e-005       11.7         1000       
   Water     38.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

    Click to predict properties on the Chemicalize site


    Advertisement