ChemSpider 2D Image | 8-(3-Octyl-2-aziridinyl)-1-octanol | C18H37NO

8-(3-Octyl-2-aziridinyl)-1-octanol

  • Molecular FormulaC18H37NO
  • Average mass283.492 Da
  • Monoisotopic mass283.287506 Da
  • ChemSpider ID267996

More details:

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

2-Aziridineoctanol, 3-octyl- [ACD/Index Name]
8-(3-Octyl-2-aziridinyl)-1-octanol [ACD/IUPAC Name]
8-(3-Octyl-2-aziridinyl)-1-octanol [German] [ACD/IUPAC Name]
8-(3-Octyl-2-aziridinyl)-1-octanol [French] [ACD/IUPAC Name]
38341-01-4 [RN]
8-(3-OCTYLAZIRIDIN-2-YL)OCTAN-1-OL

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

NSC191048 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 388.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.7±6.0 kJ/mol
Flash Point: 37.4±11.0 °C
Index of Refraction: 1.464
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 33.75
ACD/KOC (pH 5.5): 80.48
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 1656.45
ACD/KOC (pH 7.4): 3949.88
Polar Surface Area: 42 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 320.0±3.0 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) =  5.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-008  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  1.265
       log Kow used: 5.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.377E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (KowWin est)
  Log Kaw used:  -5.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0336
   Biowin2 (Non-Linear Model)     :   0.9550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0554  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8805  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8297
   Biowin6 (MITI Non-Linear Model):   0.7797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2176
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.45E-005 Pa (5.59E-007 mm Hg)
  Log Koa (Koawin est  ): 11.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.592 
       Mackay model           :  0.763 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9384 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.286E+004
      Log Koc:  4.109 

 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 = 2.890 (BCF = 775.9)
       log Kow used: 5.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.943E+004  hours   (1643 days)
    Half-Life from Model Lake : 4.303E+005  hours   (1.793E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.208           8.3          1000       
   Water     7.15            360          1000       
   Soil      43.4            720          1000       
   Sediment  49.2            3.24e+003    0          
     Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement