ChemSpider 2D Image | Methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-5-propyl-3-thiophenecarboxylate | C16H15ClN2O5S

Methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-5-propyl-3-thiophenecarboxylate

  • Molecular FormulaC16H15ClN2O5S
  • Average mass382.819 Da
  • Monoisotopic mass382.039032 Da
  • ChemSpider ID880832

More details:

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

2-[(2-Chloro-4-nitrobenzoyl)amino]-5-propyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2-chloro-4-nitrobenzoyl)amino]-5-propyl-, methyl ester [ACD/Index Name]
Methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-5-propyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-[(2-chloro-4-nitrobenzoyl)amino]-5-propylthiophene-3-carboxylate
Methyl-2-[(2-chlor-4-nitrobenzoyl)amino]-5-propyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(2-Chloro-4-nitro-benzoylamino)-5-propyl-thiophene-3-carboxylic acid methyl ester
445014-50-6 [RN]
BFUKQPLQGLINQZ-UHFFFAOYSA-N
methyl 2-({2-chloro-4-nitrobenzoyl}amino)-5-propylthiophene-3-carboxylate
METHYL 2-(2-CHLORO-4-NITROBENZAMIDO)-5-PROPYLTHIOPHENE-3-CARBOXYLATE
More...

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

AK-968/40710174 [DBID]
ZINC00685907 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 478.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.4±28.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3426.32
    ACD/KOC (pH 5.5): 11798.40
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3424.01
    ACD/KOC (pH 7.4): 11790.44
    Polar Surface Area: 129 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 268.8±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 2.23E-009 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):  0.3088
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -12.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5168
   Biowin2 (Non-Linear Model)     :   0.5978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9881  (months      )
   Biowin4 (Primary Survey Model) :   3.3876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1104
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8129
 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):  2.97E-007 Pa (2.23E-009 mm Hg)
  Log Koa (Koawin est  ): 16.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.1 
       Octanol/air (Koa) model:  5.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5317 E-12 cm3/molecule-sec
      Half-Life =     1.934 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1036
      Log Koc:  3.015 

 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 = 2.647 (BCF = 443.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.714E+010  hours   (1.964E+009 days)
    Half-Life from Model Lake : 5.143E+011  hours   (2.143E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       6.72e-005       46.4         1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement