ChemSpider 2D Image | anidoxime | C21H27N3O3

anidoxime

  • Molecular FormulaC21H27N3O3
  • Average mass369.457 Da
  • Monoisotopic mass369.205231 Da
  • ChemSpider ID4514617
  • Double-bond stereo - Double-bond stereo


More details:






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

({(Z)-[3-(Diethylamino)-1-phenylpropyliden]amino}oxy)[(4-methoxyphenyl)amino]methanon [German] [ACD/IUPAC Name]
({(Z)-[3-(Diethylamino)-1-phenylpropylidene]amino}oxy)[(4-methoxyphenyl)amino]methanone [ACD/IUPAC Name]
({(Z)-[3-(Diéthylamino)-1-phénylpropylidène]amino}oxy)[(4-méthoxyphényl)amino]méthanone [French] [ACD/IUPAC Name]
1-Propanone, 3-(diethylamino)-1-phenyl-, O-[[(4-methoxyphenyl)amino]carbonyl]oxime, (1Z)- [ACD/Index Name]
88ETS2Q7LZ
anidoxime [USAN]
(Z)-[3-(DIETHYLAMINO)-1-PHENYLPROPYLIDENE]AMINO N-(4-METHOXYPHENYL)CARBAMATE
[(Z)-[3-(Diethylamino)-1-phenylpropylidene]amino] N-(4-methoxyphenyl)carbamate
UNII:88ETS2Q7LZ

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

3328 [DBID]
D02940 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.542
Molar Refractivity: 107.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.49
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 19.60
ACD/KOC (pH 7.4): 103.49
Polar Surface Area: 63 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 38.6±7.0 dyne/cm
Molar Volume: 341.4±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-009  (Modified Grain method)
    Subcooled liquid VP: 2.79E-007 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):  0.7013
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.483E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -10.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6264
   Biowin2 (Non-Linear Model)     :   0.3981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0918  (months      )
   Biowin4 (Primary Survey Model) :   3.1087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0038
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8362
 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):  3.72E-005 Pa (2.79E-007 mm Hg)
  Log Koa (Koawin est  ): 15.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0806 
       Octanol/air (Koa) model:  687 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.8289 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8050
      Log Koc:  3.906 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.499E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.447  days   
  Kb Half-Life at pH 7:       2.312  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.751 (BCF = 564.2)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.263E+009  hours   (1.776E+008 days)
    Half-Life from Model Lake :  4.65E+010  hours   (1.938E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       5.61e-006       1.86         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr




                    

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