Found 445 results

Search term: MF = 'C_{13}H_{10}N_{2}O_{5}S'
ChemSpider 2D Image | Methyl 3-[(2-nitrobenzoyl)amino]-2-thiophenecarboxylate | C13H10N2O5S

Methyl 3-[(2-nitrobenzoyl)amino]-2-thiophenecarboxylate

  • Molecular FormulaC13H10N2O5S
  • Average mass306.294 Da
  • Monoisotopic mass306.031036 Da
  • ChemSpider ID775993

More details:

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

2-Thiophenecarboxylic acid, 3-[(2-nitrobenzoyl)amino]-, methyl ester [ACD/Index Name]
3-[(2-Nitrobenzoyl)amino]-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(2-nitrobenzoyl)amino]-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 3-[(2-nitrobenzoyl)amino]thiophene-2-carboxylate
Methyl-3-[(2-nitrobenzoyl)amino]-2-thiophencarboxylat [German] [ACD/IUPAC Name]
3-(2-Nitro-benzoylamino)-thiophene-2-carboxylic acid methyl ester
METHYL 3-(2-NITROBENZAMIDO)THIOPHENE-2-CARBOXYLATE
methyl 3-[(2-nitrophenyl)carbonylamino]thiophene-2-carboxylate
methyl 3-{[(2-nitrophenyl)carbonyl]amino}thiophene-2-carboxylate
MFCD01350062

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

MLS000680732 [DBID]
SMR000272462 [DBID]
ZINC00461582 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 414.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.6±27.3 °C
Index of Refraction: 1.670
Molar Refractivity: 77.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.00
ACD/KOC (pH 5.5): 1058.40
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.99
ACD/KOC (pH 7.4): 1058.34
Polar Surface Area: 129 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 207.5±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-010  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  64.06
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.737E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -12.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6810
   Biowin2 (Non-Linear Model)     :   0.9489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1334
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4262
 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):  6.83E-006 Pa (5.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  52.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8701 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.9
      Log Koc:  2.045 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.973 (BCF = 9.402)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.063E+010  hours   (2.526E+009 days)
    Half-Life from Model Lake : 6.614E+011  hours   (2.756E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       3.78e-006       12.9         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

Click to predict properties on the Chemicalize site


Advertisement