Found 3665 results

Search term: MF = 'C_{23}H_{22}N_{2}O_{5}S'
ChemSpider 2D Image | 4-({3-[(4-Methoxyphenyl)carbamoyl]-4-methyl-5-phenyl-2-thienyl}amino)-4-oxobutanoic acid | C23H22N2O5S

4-({3-[(4-Methoxyphenyl)carbamoyl]-4-methyl-5-phenyl-2-thienyl}amino)-4-oxobutanoic acid

  • Molecular FormulaC23H22N2O5S
  • Average mass438.496 Da
  • Monoisotopic mass438.124939 Da
  • ChemSpider ID1053166

More details:

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

4-({3-[(4-Methoxyphenyl)carbamoyl]-4-methyl-5-phenyl-2-thienyl}amino)-4-oxobutanoic acid [ACD/IUPAC Name]
4-({3-[(4-Methoxyphenyl)carbamoyl]-4-methyl-5-phenyl-2-thienyl}amino)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-({3-[(4-méthoxyphényl)carbamoyl]-4-méthyl-5-phényl-2-thiényl}amino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[3-[[(4-methoxyphenyl)amino]carbonyl]-4-methyl-5-phenyl-2-thienyl]amino]-4-oxo- [ACD/Index Name]
3-({3-[(4-METHOXYPHENYL)CARBAMOYL]-4-METHYL-5-PHENYLTHIOPHEN-2-YL}CARBAMOYL)PROPANOIC ACID
3-(N-{3-[N-(4-methoxyphenyl)carbamoyl]-4-methyl-5-phenyl-2-thienyl}carbamoyl)p ropanoic acid
3-(N-{3-[N-(4-methoxyphenyl)carbamoyl]-4-methyl-5-phenyl-2-thienyl}carbamoyl)propanoic acid
4-({3-[(4-methoxyphenyl)carbamoyl]-4-methyl-5-phenylthiophen-2-yl}amino)-4-oxobutanoic acid
4-[(3-{[(4-methoxyphenyl)amino]carbonyl}-4-methyl-5-phenyl-2-thienyl)amino]-4-oxobutanoic acid
4-[[3-[(4-METHOXYPHENYL)CARBAMOYL]-4-METHYL-5-PHENYLTHIOPHEN-2-YL]AMINO]-4-OXOBUTANOIC ACID
More...

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

A2077/0087293 [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: 637.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 339.4±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 38.00
ACD/KOC (pH 5.5): 229.60
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.64
Polar Surface Area: 133 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 324.1±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-017  (Modified Grain method)
    Subcooled liquid VP: 2.42E-014 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):  0.5952
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -17.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3464
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3754  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0250  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2519
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9749
 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):  3.23E-012 Pa (2.42E-014 mm Hg)
  Log Koa (Koawin est  ): 21.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+005 
       Octanol/air (Koa) model:  1.16E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5286 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2265
      Log Koc:  3.355 

 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: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.057E+016  hours   (8.571E+014 days)
    Half-Life from Model Lake : 2.244E+017  hours   (9.35E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       4.07e-005       1.87         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement