ChemSpider 2D Image | N-[2-(Dimethylnitroryl)ethyl]-N-(2-thienylmethyl)-2-pyridinamine | C14H19N3OS

N-[2-(Dimethylnitroryl)ethyl]-N-(2-thienylmethyl)-2-pyridinamine

  • Molecular FormulaC14H19N3OS
  • Average mass277.385 Da
  • Monoisotopic mass277.124878 Da
  • ChemSpider ID138399

More details:

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

Amine oxide, dimethyl[2-[2-pyridinyl(2-thienylmethyl)amino]ethyl]- [ACD/Index Name]
N-[2-(Dimethylnitroryl)ethyl]-N-(2-thienylmethyl)-2-pyridinamin [German] [ACD/IUPAC Name]
N-[2-(Dimethylnitroryl)ethyl]-N-(2-thienylmethyl)-2-pyridinamine [ACD/IUPAC Name]
N-[2-(Diméthylnitroryl)éthyl]-N-(2-thiénylméthyl)-2-pyridinamine [French] [ACD/IUPAC Name]
1,2-Ethanediamine, N,N-dimethyl-N'-2-pyridinyl-N'-(2-thienylmethyl)-,N-oxide
1,2-ETHANEDIAMINE, N,N-DIMETHYL-N-2-PYRIDINYL-N-(2-THIENYLMETHYL)-,N-OXIDE
78761-79-2 [RN]
Methapyrilene N-Oxide
N,N-dimethyl-2-[pyridin-2-yl(thiophen-2-ylmethyl)amino]ethanamine oxide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.30
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 38.52
Polar Surface Area: 61 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-015  (Modified Grain method)
    Subcooled liquid VP: 2E-012 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):  4.47e+004
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1908.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.252E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -19.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2552
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1150  (months      )
   Biowin4 (Primary Survey Model) :   3.1393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1422
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8179
 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):  2.67E-010 Pa (2E-012 mm Hg)
  Log Koa (Koawin est  ): 19.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+004 
       Octanol/air (Koa) model:  5.5E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0744 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.083E+004
      Log Koc:  4.035 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.89E+018  hours   (1.204E+017 days)
    Half-Life from Model Lake : 3.153E+019  hours   (1.314E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.83e-009       3.05         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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