ChemSpider 2D Image | (1E)-N-Methoxy(2-~2~H_1_)-3,5-cycloheptadien-1-imine | C8H10DNO

(1E)-N-Methoxy(2-2H1)-3,5-cycloheptadien-1-imine

  • Molecular FormulaC8H10DNO
  • Average mass138.185 Da
  • Monoisotopic mass138.090347 Da
  • ChemSpider ID8256005

  • Non-standard isotope - Non-standard isotope

More details:

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

(1E)-N-Methoxy(2-2H1)-3,5-cycloheptadien-1-imin [German] [ACD/IUPAC Name]
(1E)-N-Methoxy(2-2H1)-3,5-cycloheptadien-1-imine [ACD/IUPAC Name]
(1E)-N-Méthoxy(2-2H1)-3,5-cycloheptadién-1-imine [French] [ACD/IUPAC Name]
3,5-Cycloheptadien-1-one-2-d, O-methyloxime, (1E)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 204.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 66.7±20.7 °C
Index of Refraction: 1.487
Molar Refractivity: 41.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.58
ACD/KOC (pH 5.5): 270.89
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.58
ACD/KOC (pH 7.4): 270.89
Polar Surface Area: 22 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 31.9±7.0 dyne/cm
Molar Volume: 143.0±7.0 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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.492  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  631.1
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -1.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6822
   Biowin2 (Non-Linear Model)     :   0.7428
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3686
   Biowin6 (MITI Non-Linear Model):   0.3040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2224
 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):  59.7 Pa (0.448 mm Hg)
  Log Koa (Koawin est  ): 3.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E-008 
       Octanol/air (Koa) model:  8.79E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-006 
       Mackay model           :  4.02E-006 
       Octanol/air (Koa) model:  7.03E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.3221 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.92E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 1.225 (BCF = 16.77)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.00216 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.513  hours
    Half-Life from Model Lake :      114.7  hours   (4.78 days)

 Removal In Wastewater Treatment:
    Total removal:              47.74  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:               45.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.375           0.579        1000       
   Water     41.4            360          1000       
   Soil      58              720          1000       
   Sediment  0.288           3.24e+003    0          
     Persistence Time: 159 hr

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