ChemSpider 2D Image | Methyl 3-amino-5-tert-butylthiophene-2-carboxylate | C10H15NO2S

Methyl 3-amino-5-tert-butylthiophene-2-carboxylate

  • Molecular FormulaC10H15NO2S
  • Average mass213.297 Da
  • Monoisotopic mass213.082352 Da
  • ChemSpider ID2057781

More details:

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

175137-03-8 [RN]
2-Thiophenecarboxylic acid, 3-amino-5-(1,1-dimethylethyl)-, methyl ester [ACD/Index Name]
3-Amino-5-(2-méthyl-2-propanyl)-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-amino-5-(2-methyl-2-propanyl)-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 3-amino-5-tert-butylthiophene-2-carboxylate
Methyl-3-amino-5-(2-methyl-2-propanyl)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
[175137-03-8] [RN]
3-(Methylamino)-1-butanol [ACD/IUPAC Name]
3-Amino-5-tert-Butyl thiophene-2-carboxylic acid methyl ester
3-Amino-5-tert-butyl-thiophene-2-carboxylic acid methyl ester
More...

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

CCRIS 4693 [DBID]
Maybridge1_003935 [DBID]
MFCD00068163 [DBID]
ZINC00080726 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 341.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 160.5±27.9 °C
Index of Refraction: 1.548
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.84
ACD/KOC (pH 5.5): 863.75
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.88
ACD/KOC (pH 7.4): 864.09
Polar Surface Area: 81 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 185.8±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000147  (Modified Grain method)
    Subcooled liquid VP: 0.000802 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):  207.4
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2892.1 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 :   1.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.989E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -6.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4025
   Biowin2 (Non-Linear Model)     :   0.6057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3411
   Biowin6 (MITI Non-Linear Model):   0.1400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0178
 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):  0.107 Pa (0.000802 mm Hg)
  Log Koa (Koawin est  ): 8.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-005 
       Octanol/air (Koa) model:  0.000152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00101 
       Mackay model           :  0.00224 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7194 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.88
      Log Koc:  1.918 

 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 = 1.333 (BCF = 21.55)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.972E+004  hours   (2071 days)
    Half-Life from Model Lake : 5.425E+005  hours   (2.26E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.043           1.28         1000       
   Water     19.6            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.21            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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