ChemSpider 2D Image | TC-2559 | C12H18N2O

TC-2559

  • Molecular FormulaC12H18N2O
  • Average mass206.284 Da
  • Monoisotopic mass206.141907 Da
  • ChemSpider ID7998928

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-4-(5-Ethoxy-3-pyridinyl)-N-methyl-3-buten-1-amin [German] [ACD/IUPAC Name]
(3E)-4-(5-Ethoxy-3-pyridinyl)-N-methyl-3-buten-1-amine [ACD/IUPAC Name]
(3E)-4-(5-Éthoxy-3-pyridinyl)-N-méthyl-3-butén-1-amine [French] [ACD/IUPAC Name]
3-Buten-1-amine, 4-(5-ethoxy-3-pyridinyl)-N-methyl-, (3E)- [ACD/Index Name]
TC-2559
(E)-4-(5-ethoxypyridin-3-yl)-N-methylbut-3-en-1-amine
[(3E)-4-(5-ETHOXYPYRIDIN-3-YL)BUT-3-EN-1-YL](METHYL)AMINE
[4-(5-ETHOXYPYRIDIN-3-YL)BUT-3-EN-1-YL](METHYL)AMINE
189274-78-0 [RN]
3-Buten-1-amine, 4-(5-ethoxy-3-pyridinyl)-N-methyl-, (3E)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 347.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 163.9±27.9 °C
Index of Refraction: 1.538
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 34 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 206.0±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000347  (Modified Grain method)
    Subcooled liquid VP: 0.00139 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):  5722
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56572 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-010  atm-m3/mole
   Group Method:   2.94E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -8.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7805
   Biowin2 (Non-Linear Model)     :   0.8581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4954  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4796
   Biowin6 (MITI Non-Linear Model):   0.2485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3179
 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):  0.185 Pa (0.00139 mm Hg)
  Log Koa (Koawin est  ): 10.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  0.00684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000584 
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.5074 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 150.1074 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.901 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.855 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4440
      Log Koc:  3.647 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.976 (BCF = 9.469)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.86E+006  hours   (1.192E+005 days)
    Half-Life from Model Lake :  3.12E+007  hours   (1.3E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00256         1.24         1000       
   Water     20.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.0989          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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