ChemSpider 2D Image | 5-{[3-(Ethoxycarbonyl)-5-isopropyl-2-thienyl]amino}-5-oxopentanoic acid | C15H21NO5S

5-{[3-(Ethoxycarbonyl)-5-isopropyl-2-thienyl]amino}-5-oxopentanoic acid

  • Molecular FormulaC15H21NO5S
  • Average mass327.396 Da
  • Monoisotopic mass327.114044 Da
  • ChemSpider ID662277

More details:

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

3-Thiophenecarboxylic acid, 2-[(4-carboxy-1-oxobutyl)amino]-5-(1-methylethyl)-, 3-ethyl ester [ACD/Index Name]
5-{[3-(Ethoxycarbonyl)-5-isopropyl-2-thienyl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[3-(Ethoxycarbonyl)-5-isopropyl-2-thienyl]amino}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[3-(éthoxycarbonyl)-5-isopropyl-2-thiényl]amino}-5-oxopentanoïque [French] [ACD/IUPAC Name]
2-(4-Carboxy-butyrylamino)-5-isopropyl-thiophene-3-carboxylic acid ethyl ester
4-{[3-(ETHOXYCARBONYL)-5-(PROPAN-2-YL)THIOPHEN-2-YL]CARBAMOYL}BUTANOIC ACID
4-{[3-(ETHOXYCARBONYL)-5-ISOPROPYLTHIOPHEN-2-YL]CARBAMOYL}BUTANOIC ACID
4-{N-[3-(ethoxycarbonyl)-5-(methylethyl)-2-thienyl]carbamoyl}butanoic acid
5-[(3-ETHOXYCARBONYL-5-PROPAN-2-YLTHIOPHEN-2-YL)AMINO]-5-OXOPENTANOIC ACID
5-{[3-(ethoxycarbonyl)-5-(propan-2-yl)thiophen-2-yl]amino}-5-oxopentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41022623 [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: 557.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 290.8±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 10.66
ACD/KOC (pH 5.5): 99.74
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.57
Polar Surface Area: 121 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 260.6±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  26.18
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  641.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.962E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -13.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1034
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8514  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1268  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5870
   Biowin6 (MITI Non-Linear Model):   0.4254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3153
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 16.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  7.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3330 E-12 cm3/molecule-sec
      Half-Life =     0.802 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.92
      Log Koc:  1.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+012  hours   (6.038E+010 days)
    Half-Life from Model Lake : 1.581E+013  hours   (6.587E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       8.57e-007       19.3         1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.254           3.24e+003    0          
     Persistence Time: 773 hr

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