Found 2198 results

Search term: MF = 'C_{27}H_{30}N_{2}O_{5}S'
ChemSpider 2D Image | Isopropyl 4-(4-isobutylphenyl)-5-methyl-2-{[(4-nitrophenyl)acetyl]amino}-3-thiophenecarboxylate | C27H30N2O5S

Isopropyl 4-(4-isobutylphenyl)-5-methyl-2-{[(4-nitrophenyl)acetyl]amino}-3-thiophenecarboxylate

  • Molecular FormulaC27H30N2O5S
  • Average mass494.603 Da
  • Monoisotopic mass494.187531 Da
  • ChemSpider ID1382151

More details:

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

3-Thiophenecarboxylic acid, 5-methyl-4-[4-(2-methylpropyl)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]-, 1-methylethyl ester [ACD/Index Name]
4-(4-Isobutylphényl)-5-méthyl-2-{[2-(4-nitrophényl)acétyl]amino}-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 4-(4-isobutylphenyl)-5-methyl-2-{[(4-nitrophenyl)acetyl]amino}-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 4-(4-isobutylphenyl)-5-methyl-2-{[(4-nitrophenyl)acetyl]amino}thiophene-3-carboxylate
Isopropyl-4-(4-isobutylphenyl)-5-methyl-2-{[(4-nitrophenyl)acetyl]amino}-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(4-Isobutyl-phenyl)-5-methyl-2-[2-(4-nitro-phenyl)-acetylamino]-thiophene-3-carboxylic acid isopropyl ester
444924-92-9 [RN]
AC1LX83H
AGN-PC-0K8TCE
AKOS003294138
More...

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

AK-968/15603595 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 656.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.6±3.0 kJ/mol
    Flash Point: 350.6±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 139.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.56
    ACD/LogD (pH 5.5): 6.61
    ACD/BCF (pH 5.5): 62582.31
    ACD/KOC (pH 5.5): 94380.26
    ACD/LogD (pH 7.4): 6.61
    ACD/BCF (pH 7.4): 62582.17
    ACD/KOC (pH 7.4): 94380.05
    Polar Surface Area: 129 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 403.6±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-015  (Modified Grain method)
    Subcooled liquid VP: 1.32E-012 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):  0.0001378
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00029279 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.037E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -12.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7554
   Biowin2 (Non-Linear Model)     :   0.8785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7980  (months      )
   Biowin4 (Primary Survey Model) :   3.2546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5804
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8028
 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):  1.76E-010 Pa (1.32E-012 mm Hg)
  Log Koa (Koawin est  ): 20.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+004 
       Octanol/air (Koa) model:  6.38E+007 
   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 = 116.0517 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 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    :  7.791E+005
      Log Koc:  5.892 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.197 (BCF = 1.573e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.914E+011  hours   (2.047E+010 days)
    Half-Life from Model Lake :  5.36E+012  hours   (2.233E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00589         2.21         1000       
   Water     1.27            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  59.6            1.3e+004     0          
     Persistence Time: 5.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement