ChemSpider 2D Image | AKOS MSC-0426 | C10H15NO2S

AKOS MSC-0426

  • Molecular FormulaC10H15NO2S
  • Average mass213.297 Da
  • Monoisotopic mass213.082352 Da
  • ChemSpider ID2643873

More details:






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

2-Amino-5-propyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-amino-5-propyl-, ethyl ester [ACD/Index Name]
76575-31-0 [RN]
AKOS MSC-0426
Ethyl 2-amino-5-propyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-amino-5-propylthiophene-3-carboxylate
Ethyl-2-amino-5-propyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
[76575-31-0]
2-Amino-5-propyl-thiophene-3-carboxylic acid ethyl ester
3-[(Ethylamino)methyl]benzonitrile [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01922211 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 327.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 151.7±27.9 °C
Index of Refraction: 1.556
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.07
ACD/KOC (pH 5.5): 1593.91
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.07
ACD/KOC (pH 7.4): 1593.93
Polar Surface Area: 81 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 184.9±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000395 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):  166.7
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1175 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]:  1.074E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -6.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6411
   Biowin2 (Non-Linear Model)     :   0.9387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3158
   Biowin6 (MITI Non-Linear Model):   0.1796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4057
 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):  0.0527 Pa (0.000395 mm Hg)
  Log Koa (Koawin est  ): 8.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7E-005 
       Octanol/air (Koa) model:  0.000196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00205 
       Mackay model           :  0.00454 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8948 E-12 cm3/molecule-sec
      Half-Life =     0.829 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.954 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.6
      Log Koc:  2.092 

 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 = 1.419 (BCF = 26.24)
       log Kow used: 2.75 (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:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.114           19.9         1000       
   Water     15.1            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.201           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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