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ChemSpider 2D Image | Isopropyl 2-amino-5-isopropyl-3-thiophenecarboxylate | C11H17NO2S

Isopropyl 2-amino-5-isopropyl-3-thiophenecarboxylate

  • Molecular FormulaC11H17NO2S
  • Average mass227.323 Da
  • Monoisotopic mass227.097992 Da
  • ChemSpider ID3383649

More details:






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

1-Methylethyl 2-amino-5-(1-methylethyl)-3-thiophenecarboxylate
2-Amino-5-isopropyl-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-amino-5-(1-methylethyl)-, 1-methylethyl ester [ACD/Index Name]
524732-40-9 [RN]
Isopropyl 2-amino-5-isopropyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 2-amino-5-isopropylthiophene-3-carboxylate
Isopropyl-2-amino-5-isopropyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
propan-2-yl 2-amino-5-(propan-2-yl)thiophene-3-carboxylate
propan-2-yl 2-amino-5-propan-2-ylthiophene-3-carboxylate
VS-14290

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

MFCD02375364 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 330.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 153.7±27.9 °C
    Index of Refraction: 1.545
    Molar Refractivity: 64.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 282.20
    ACD/KOC (pH 5.5): 1975.68
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 282.21
    ACD/KOC (pH 7.4): 1975.70
    Polar Surface Area: 81 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 202.5±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) =  3.10
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  327.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  100.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.48E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000455 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):  71.39
           log Kow used: 3.10 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1021.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Esters
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.28E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.553E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.10  (KowWin est)
      Log Kaw used:  -6.031  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.131
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6344
       Biowin2 (Non-Linear Model)     :   0.9262
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6272  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5718  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1713
       Biowin6 (MITI Non-Linear Model):   0.0790
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0692
     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):  0.0607 Pa (0.000455 mm Hg)
      Log Koa (Koawin est  ): 9.131
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.95E-005 
           Octanol/air (Koa) model:  0.000332 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00178 
           Mackay model           :  0.00394 
           Octanol/air (Koa) model:  0.0259 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.3264 E-12 cm3/molecule-sec
          Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.018 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00286 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  163.6
          Log Koc:  2.214 
    
     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 = 1.684 (BCF = 48.31)
           log Kow used: 3.10 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.872E+004  hours   (1613 days)
        Half-Life from Model Lake : 4.225E+005  hours   (1.76E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.64  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.50  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       0.125           12           1000       
       Water     14.2            900          1000       
       Soil      85.2            1.8e+003     1000       
       Sediment  0.406           8.1e+003     0          
         Persistence Time: 1.5e+003 hr
    
    
    
    
                        

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