ChemSpider 2D Image | METHYL 3-AMINO-4-CYANO-5-PIPERIDINOTHIOPHENE-2-CARBOXYLATE | C12H15N3O2S

METHYL 3-AMINO-4-CYANO-5-PIPERIDINOTHIOPHENE-2-CARBOXYLATE

  • Molecular FormulaC12H15N3O2S
  • Average mass265.331 Da
  • Monoisotopic mass265.088501 Da
  • ChemSpider ID2098125

More details:

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

2-Thiophenecarboxylic acid, 3-amino-4-cyano-5-(1-piperidinyl)-, methyl ester [ACD/Index Name]
3-Amino-4-cyano-5-(1-pipéridinyl)-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-amino-4-cyano-5-(1-piperidinyl)-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 3-amino-4-cyano-5-(piperidin-1-yl)thiophene-2-carboxylate
METHYL 3-AMINO-4-CYANO-5-PIPERIDINOTHIOPHENE-2-CARBOXYLATE
Methyl-3-amino-4-cyan-5-(1-piperidinyl)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
MFCD00105183 [MDL number]
[499771-09-4] [RN]
2-Thiophenecarboxylicacid, 3-amino-4-cyano-5-(1-piperidinyl)-, methyl ester
2-Thiophenecarboxylicacid,3-amino-4-cyano-5-(1-piperidinyl)-,methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004747 [DBID]
ZINC00125209 [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: 506.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.9±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 69.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.01
ACD/KOC (pH 5.5): 452.61
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.01
ACD/KOC (pH 7.4): 452.62
Polar Surface Area: 108 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 198.7±5.0 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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-007  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  100.3
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2468.7 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 :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.803E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6634
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2323  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1947
   Biowin6 (MITI Non-Linear Model):   0.0350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0244
 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):  0.000596 Pa (4.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00503 
       Octanol/air (Koa) model:  1.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6551 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.1
      Log Koc:  2.185 

 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 = 1.123 (BCF = 13.27)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.997E+008  hours   (3.749E+007 days)
    Half-Life from Model Lake : 9.815E+009  hours   (4.09E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       1.12e-005       3.58         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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