ChemSpider 2D Image | MYRISTYL HYDROXYETHYL IMIDAZOLINE | C18H36N2O

MYRISTYL HYDROXYETHYL IMIDAZOLINE

  • Molecular FormulaC18H36N2O
  • Average mass296.491 Da
  • Monoisotopic mass296.282776 Da
  • ChemSpider ID58224

More details:

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

1-(2-Hydroxyethyl)-2-tridecyl-2-imidazoline
1H-Imidazole-1-ethanol, 4,5-dihydro-2-tridecyl
1H-Imidazole-1-ethanol, 4,5-dihydro-2-tridecyl- [ACD/Index Name]
2-(2-Tridecyl-4,5-dihydro-1H-imidazol-1-yl)ethanol [ACD/IUPAC Name]
2-(2-Tridecyl-4,5-dihydro-1H-imidazol-1-yl)ethanol [German] [ACD/IUPAC Name]
2-(2-Tridécyl-4,5-dihydro-1H-imidazol-1-yl)éthanol [French] [ACD/IUPAC Name]
230-097-7 [EINECS]
2-Imidazoline-1-ethanol, 2-tridecyl-
4,5-dihydro-2-tridecyl-1H-imidazole-1-ethanol
6942-02-5 [RN]
More...

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

6KL6G32VB8 [DBID]
NCIOpen2_002404 [DBID]
NSC 57618 [DBID]
NSC57618 [DBID]
UNII:6KL6G32VB8 [DBID]
UNII-6KL6G32VB8 [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: 438.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±6.0 kJ/mol
Flash Point: 218.8±22.9 °C
Index of Refraction: 1.505
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 208.37
ACD/KOC (pH 5.5): 429.69
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 227.37
ACD/KOC (pH 7.4): 468.86
Polar Surface Area: 36 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 35.5±7.0 dyne/cm
Molar Volume: 305.8±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  0.1537
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.010E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -7.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8735
   Biowin2 (Non-Linear Model)     :   0.8532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7229
   Biowin6 (MITI Non-Linear Model):   0.8139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6954
 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):  3.4E-005 Pa (2.55E-007 mm Hg)
  Log Koa (Koawin est  ): 12.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.761 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2775 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.783E+004
      Log Koc:  4.251 

 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 = 2.739 (BCF = 547.7)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.918E+005  hours   (2.049E+004 days)
    Half-Life from Model Lake : 5.365E+006  hours   (2.235E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.0579          2.44         1000       
   Water     8.41            360          1000       
   Soil      49.1            720          1000       
   Sediment  42.5            3.24e+003    0          
     Persistence Time: 1.01e+003 hr

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