ChemSpider 2D Image | 1-[Bis(2-hydroxyethyl)amino]-3-[(1,3,3-trimethylbicyclo[2.2.1]hept-2-yl)oxy]-2-propanol | C17H33NO4

1-[Bis(2-hydroxyethyl)amino]-3-[(1,3,3-trimethylbicyclo[2.2.1]hept-2-yl)oxy]-2-propanol

  • Molecular FormulaC17H33NO4
  • Average mass315.448 Da
  • Monoisotopic mass315.240967 Da
  • ChemSpider ID2649446

More details:






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

1-[Bis(2-hydroxyethyl)amino]-3-[(1,3,3-trimethylbicyclo[2.2.1]hept-2-yl)oxy]-2-propanol [German] [ACD/IUPAC Name]
1-[Bis(2-hydroxyethyl)amino]-3-[(1,3,3-trimethylbicyclo[2.2.1]hept-2-yl)oxy]-2-propanol [ACD/IUPAC Name]
1-[Bis(2-hydroxyéthyl)amino]-3-[(1,3,3-triméthylbicyclo[2.2.1]hept-2-yl)oxy]-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[bis(2-hydroxyethyl)amino]-3-[(1,3,3-trimethylbicyclo[2.2.1]hept-2-yl)oxy]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 456.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±6.0 kJ/mol
Flash Point: 229.7±27.3 °C
Index of Refraction: 1.536
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.95
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 8.05
ACD/KOC (pH 7.4): 122.69
Polar Surface Area: 73 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 278.6±5.0 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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-010  (Modified Grain method)
    Subcooled liquid VP: 4.04E-009 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):  2.773e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4489e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-013  atm-m3/mole
   Group Method:   1.02E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.931E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -11.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1531
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1763  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6401
   Biowin6 (MITI Non-Linear Model):   0.3249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2960
 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):  5.39E-007 Pa (4.04E-009 mm Hg)
  Log Koa (Koawin est  ): 11.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57 
       Octanol/air (Koa) model:  0.169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6206 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.6
      Log Koc:  1.441 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.419E+009  hours   (2.675E+008 days)
    Half-Life from Model Lake : 7.003E+010  hours   (2.918E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000564        1.84         1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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