ChemSpider 2D Image | 1-(Benzylamino)-3-(2-isopropyl-5-methylphenoxy)-2-propanol | C20H27NO2

1-(Benzylamino)-3-(2-isopropyl-5-methylphenoxy)-2-propanol

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID17339020

More details:






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

1-(Benzylamino)-3-(2-isopropyl-5-methylphenoxy)-2-propanol [ACD/IUPAC Name]
1-(Benzylamino)-3-(2-isopropyl-5-methylphenoxy)-2-propanol [German] [ACD/IUPAC Name]
1-(Benzylamino)-3-(2-isopropyl-5-méthylphénoxy)-2-propanol [French] [ACD/IUPAC Name]
1-(benzylamino)-3-(2-isopropyl-5-methylphenoxy)propan-2-ol
1-[5-Methyl-2-(1-methylethyl)phenoxy]-3-[(phenylmethyl)amino]-2-propanol
2-Propanol, 1-[5-methyl-2-(1-methylethyl)phenoxy]-3-[(phenylmethyl)amino]- [ACD/Index Name]
752145-23-6 [RN]
1-(benzylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
1-(benzylamino)-3-[5-methyl-2-(propan-2-yl)phenoxy]propan-2-ol
1-[5-methyl-2-(methylethyl)phenoxy]-3-[benzylamino]propan-2-ol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 470.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 238.6±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 1.70
ACD/KOC (pH 5.5): 8.26
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 66.95
ACD/KOC (pH 7.4): 325.67
Polar Surface Area: 41 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 296.7±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  25.77
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.833E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -10.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2802
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2600
   Biowin6 (MITI Non-Linear Model):   0.0931
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0454
 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):  5.2E-006 Pa (3.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.6016 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.238E+004
      Log Koc:  4.093 

 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 = 1.902 (BCF = 79.86)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+009  hours   (5.372E+007 days)
    Half-Life from Model Lake : 1.406E+010  hours   (5.86E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.000151        1.47         1000       
   Water     10.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.18            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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