ChemSpider 2D Image | 1-(Isopropylamino)-3-{[(E)-(4,7,7-trimethylbicyclo[4.1.0]hept-3-ylidene)amino]oxy}-2-propanol | C16H30N2O2

1-(Isopropylamino)-3-{[(E)-(4,7,7-trimethylbicyclo[4.1.0]hept-3-ylidene)amino]oxy}-2-propanol

  • Molecular FormulaC16H30N2O2
  • Average mass282.422 Da
  • Monoisotopic mass282.230713 Da
  • ChemSpider ID4677496
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(Isopropylamino)-3-{[(E)-(4,7,7-trimethylbicyclo[4.1.0]hept-3-yliden)amino]oxy}-2-propanol [German] [ACD/IUPAC Name]
1-(Isopropylamino)-3-{[(E)-(4,7,7-trimethylbicyclo[4.1.0]hept-3-ylidene)amino]oxy}-2-propanol [ACD/IUPAC Name]
1-(Isopropylamino)-3-{[(E)-(4,7,7-triméthylbicyclo[4.1.0]hept-3-ylidène)amino]oxy}-2-propanol [French] [ACD/IUPAC Name]
Bicyclo[4.1.0]heptan-3-one, 4,7,7-trimethyl-, O-[2-hydroxy-3-[(1-methylethyl)amino]propyl]oxime, (3E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 395.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.7±6.0 kJ/mol
Flash Point: 193.1±30.7 °C
Index of Refraction: 1.553
Molar Refractivity: 79.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.25
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 4.14
ACD/KOC (pH 7.4): 26.63
Polar Surface Area: 54 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 35.6±7.0 dyne/cm
Molar Volume: 247.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-007  (Modified Grain method)
    Subcooled liquid VP: 3.9E-006 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):  23.3
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.735E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -8.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.3782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5473  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4595  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2103
   Biowin6 (MITI Non-Linear Model):   0.0249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0127
 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):  0.00052 Pa (3.9E-006 mm Hg)
  Log Koa (Koawin est  ): 11.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00577 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0873 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6472
      Log Koc:  3.811 

 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 = 1.846 (BCF = 70.11)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+007  hours   (4.53E+005 days)
    Half-Life from Model Lake : 1.186E+008  hours   (4.942E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000827        2.35         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.556           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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