ChemSpider 2D Image | 1-Octyl-2-[7-hydroxy-7-(4,4-dimethyl-2-oxazolin-2-yl)heptyl]-cyclopropene | C23H41NO2

1-Octyl-2-[7-hydroxy-7-(4,4-dimethyl-2-oxazolin-2-yl)heptyl]-cyclopropene

  • Molecular FormulaC23H41NO2
  • Average mass363.577 Da
  • Monoisotopic mass363.313721 Da
  • ChemSpider ID511495

More details:

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

1-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-7-(2-octyl-1-cyclopropen-1-yl)-1-heptanol [German] [ACD/IUPAC Name]
1-(4,4-Diméthyl-4,5-dihydro-1,3-oxazol-2-yl)-7-(2-octyl-1-cyclopropén-1-yl)-1-heptanol [French] [ACD/IUPAC Name]
1-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-7-(2-octyl-1-cyclopropen-1-yl)-1-heptanol [ACD/IUPAC Name]
1-Octyl-2-[7-hydroxy-7-(4,4-dimethyl-2-oxazolin-2-yl)heptyl]-cyclopropene
2-Oxazolemethanol, 4,5-dihydro-4,4-dimethyl-α-[6-(2-octyl-1-cyclopropen-1-yl)hexyl]- [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: 462.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.4±6.0 kJ/mol
Flash Point: 233.5±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 108.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 125673.20
ACD/KOC (pH 5.5): 144232.41
ACD/LogD (pH 7.4): 7.16
ACD/BCF (pH 7.4): 162977.69
ACD/KOC (pH 7.4): 187045.97
Polar Surface Area: 42 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 35.2±7.0 dyne/cm
Molar Volume: 357.0±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) =  8.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-008 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):  0.0001189
       log Kow used: 8.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.360E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.94  (KowWin est)
  Log Kaw used:  -5.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6577
   Biowin2 (Non-Linear Model)     :   0.2858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4916
   Biowin6 (MITI Non-Linear Model):   0.3653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0102
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 14.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  36.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.9534 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.124E+004
      Log Koc:  4.495 

 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 = 0.653 (BCF = 4.494)
       log Kow used: 8.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7809  hours   (325.4 days)
    Half-Life from Model Lake : 8.535E+004  hours   (3556 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00307         0.2          1000       
   Water     1.9             900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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