ChemSpider 2D Image | ciamexon | C11H13N3O

ciamexon

  • Molecular FormulaC11H13N3O
  • Average mass203.240 Da
  • Monoisotopic mass203.105865 Da
  • ChemSpider ID64799

More details:

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

(±)-1-((2-Methoxy-6-methyl-3-pyridinyl)methyl)-2-aziridinecarbonitrile
(±)-1-((2-Methoxy-6-methyl-3-pyridyl)methyl)-2-aziridinecarbonitrile
1-[(2-Methoxy-6-methyl-3-pyridinyl)methyl]-2-aziridincarbonitril [German] [ACD/IUPAC Name]
1-[(2-Methoxy-6-methyl-3-pyridinyl)methyl]-2-aziridinecarbonitrile [ACD/IUPAC Name]
1-[(2-Méthoxy-6-méthyl-3-pyridinyl)méthyl]-2-aziridinecarbonitrile [French] [ACD/IUPAC Name]
2-Aziridinecarbonitrile, 1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]- [ACD/Index Name]
75985-31-8 [RN]
ciamexon
CIAMEXON, (R)-
CIAMEXON, (S)-
More...

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

325PG708LF [DBID]
3P2E9OKD57 [DBID]
BM 41332 [DBID]
BM-41332 [DBID]
BM-42332 [DBID]
T22F4KZ807 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 327.0±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: 151.6±27.9 °C
Index of Refraction: 1.574
Molar Refractivity: 55.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.44
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 37.36
Polar Surface Area: 49 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 169.2±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000293 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):  6.849e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -10.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7845
   Biowin2 (Non-Linear Model)     :   0.9766
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0657  (months      )
   Biowin4 (Primary Survey Model) :   3.1912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2908
   Biowin6 (MITI Non-Linear Model):   0.0734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1498
 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):  0.0391 Pa (0.000293 mm Hg)
  Log Koa (Koawin est  ): 11.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-005 
       Octanol/air (Koa) model:  0.0596 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00277 
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  0.827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9282 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  543.9
      Log Koc:  2.735 

 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: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.987E+009  hours   (8.281E+007 days)
    Half-Life from Model Lake : 2.168E+010  hours   (9.034E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.71e-006       11.2         1000       
   Water     46.6            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.0944          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement