ChemSpider 2D Image | (2Z)-3-(2-Allylphenoxy)-2-(hydroxyimino)-N-isopropyl-1-propanamine | C15H22N2O2

(2Z)-3-(2-Allylphenoxy)-2-(hydroxyimino)-N-isopropyl-1-propanamine

  • Molecular FormulaC15H22N2O2
  • Average mass262.347 Da
  • Monoisotopic mass262.168121 Da
  • ChemSpider ID5020427

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(hydroxyimino)-N-(propan-2-yl)-3-[2-(prop-2-en-1-yl)phenoxy]propan-1-amine
(2Z)-3-(2-Allylphenoxy)-2-(hydroxyimino)-N-isopropyl-1-propanamin [German] [ACD/IUPAC Name]
(2Z)-3-(2-Allylphenoxy)-2-(hydroxyimino)-N-isopropyl-1-propanamine [ACD/IUPAC Name]
(2Z)-3-(2-Allylphénoxy)-2-(hydroxyimino)-N-isopropyl-1-propanamine [French] [ACD/IUPAC Name]
2-Propanone, 1-[(1-methylethyl)amino]-3-[2-(2-propen-1-yl)phenoxy]-, oxime, (2Z)- [ACD/Index Name]
1-(2-Allyl-phenoxy)-3-isopropylamino-propan-2-one oxime
2-Propanone, 1-((1-methylethyl)amino)-3-(2-(2-propenyl)phenoxy)-, oxime
alprenoxime

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

EU-0037119 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 398.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 194.9±26.5 °C
Index of Refraction: 1.512
Molar Refractivity: 76.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 11.75
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 48.32
ACD/KOC (pH 7.4): 455.00
Polar Surface Area: 54 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 34.4±7.0 dyne/cm
Molar Volume: 256.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-008  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  12.9
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.924E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9631
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2049
   Biowin6 (MITI Non-Linear Model):   0.0589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1943
 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):  8.05E-005 Pa (6.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.5011 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.044E+004
      Log Koc:  4.607 

 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 = 2.180 (BCF = 151.4)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.863E+007  hours   (2.026E+006 days)
    Half-Life from Model Lake : 5.305E+008  hours   (2.211E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000354        1.57         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.45            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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