ChemSpider 2D Image | ethyl 2-amino-4-pyridin-4-ylthiophene-3-carboxylate | C12H12N2O2S

ethyl 2-amino-4-pyridin-4-ylthiophene-3-carboxylate

  • Molecular FormulaC12H12N2O2S
  • Average mass248.301 Da
  • Monoisotopic mass248.061951 Da
  • ChemSpider ID763757

More details:






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

2-Amino-4-(4-pyridinyl)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-amino-4-(4-pyridinyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-4-(4-pyridinyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 2-amino-4-pyridin-4-ylthiophene-3-carboxylate
Ethyl-2-amino-4-(4-pyridinyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
117516-88-8 [RN]
2-Amino-4-(4-pyridyl)thiophene-3-carboxylic acid ethyl ester
2-Amino-4-pyridin-4-yl-thiophene-3-carboxylic acid ethyl ester
Benzoic acid, 4-(aminomethyl)- (9CI)
Ethyl 2-amino-4-(4-pyridyl)thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/13779220 [DBID]
BIM-0021718.P001 [DBID]
CBMicro_021712 [DBID]
MLS000061529 [DBID]
SDCCGMLS-0029515.P002 [DBID]
SMR000070708 [DBID]
ZINC00442810 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 399.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 195.6±27.9 °C
Index of Refraction: 1.618
Molar Refractivity: 68.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 30.90
ACD/KOC (pH 5.5): 403.69
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.43
ACD/KOC (pH 7.4): 410.60
Polar Surface Area: 93 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 54.9±3.0 dyne/cm
Molar Volume: 194.1±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-007  (Modified Grain method)
    Subcooled liquid VP: 8.58E-006 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):  704.5
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37453 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 :   8.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -10.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4152
   Biowin2 (Non-Linear Model)     :   0.5043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4415  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2169
   Biowin6 (MITI Non-Linear Model):   0.0556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8405
 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):  0.00114 Pa (8.58E-006 mm Hg)
  Log Koa (Koawin est  ): 12.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0865 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0727 E-12 cm3/molecule-sec
      Half-Life =     0.966 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  826
      Log Koc:  2.917 

 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 = 0.684 (BCF = 4.836)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+009  hours   (4.324E+007 days)
    Half-Life from Model Lake : 1.132E+010  hours   (4.717E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.03e-005       23.2         1000       
   Water     26.9            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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