ChemSpider 2D Image | 1-[Bis(2-methoxyethyl)amino]-3-(2-isopropylphenoxy)-2-propanol | C18H31NO4

1-[Bis(2-methoxyethyl)amino]-3-(2-isopropylphenoxy)-2-propanol

  • Molecular FormulaC18H31NO4
  • Average mass325.443 Da
  • Monoisotopic mass325.225311 Da
  • ChemSpider ID4043474

More details:

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

1-[Bis(2-methoxyethyl)amino]-3-(2-isopropylphenoxy)-2-propanol [ACD/IUPAC Name]
1-[Bis(2-methoxyethyl)amino]-3-(2-isopropylphenoxy)-2-propanol [German] [ACD/IUPAC Name]
1-[Bis(2-méthoxyéthyl)amino]-3-(2-isopropylphénoxy)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[bis(2-methoxyethyl)amino]-3-[2-(1-methylethyl)phenoxy]- [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: 430.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 214.4±28.7 °C
Index of Refraction: 1.504
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.44
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 10.43
ACD/KOC (pH 7.4): 173.41
Polar Surface Area: 51 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 313.4±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  3583
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-015  atm-m3/mole
   Group Method:   4.77E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -12.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0379
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2348  (months      )
   Biowin4 (Primary Survey Model) :   3.2087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2890
   Biowin6 (MITI Non-Linear Model):   0.0912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2338
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 14.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  53.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.7346 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.23
      Log Koc:  1.451 

 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 = -0.094 (BCF = 0.8053)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.214E+012  hours   (9.226E+010 days)
    Half-Life from Model Lake : 2.416E+013  hours   (1.007E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.39e-008       1.29         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

Click to predict properties on the Chemicalize site


Advertisement