ChemSpider 2D Image | 2-[3-(Diisopropylamino)-1-phenylpropyl]-4-(methoxymethyl)phenol | C23H33NO2

2-[3-(Diisopropylamino)-1-phenylpropyl]-4-(methoxymethyl)phenol

  • Molecular FormulaC23H33NO2
  • Average mass355.514 Da
  • Monoisotopic mass355.251129 Da
  • ChemSpider ID8126162

More details:

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

2-[3-(Diisopropylamino)-1-phenylpropyl]-4-(methoxymethyl)phenol [ACD/IUPAC Name]
2-[3-(Diisopropylamino)-1-phenylpropyl]-4-(methoxymethyl)phenol [German] [ACD/IUPAC Name]
2-[3-(Diisopropylamino)-1-phénylpropyl]-4-(méthoxyméthyl)phénol [French] [ACD/IUPAC Name]
250214-69-8 [RN]
Phenol, 2-[3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(methoxymethyl)- [ACD/Index Name]
(r)-2-(3-(diisopropylamino)-1-phenylpropyl)-4-(methoxymethyl)phenol
2-[3-[bis(1-methylethyl)amino]-1-phenylpropyl]-4-(methoxymethyl)phenol
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(methoxymethyl)phenol
2-{3-[BIS(PROPAN-2-YL)AMINO]-1-PHENYLPROPYL}-4-(METHOXYMETHYL)PHENOL
CS-14361

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 466.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 235.8±28.7 °C
    Index of Refraction: 1.543
    Molar Refractivity: 109.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 2.69
    ACD/KOC (pH 5.5): 9.31
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 4.77
    ACD/KOC (pH 7.4): 16.52
    Polar Surface Area: 33 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 347.3±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-009  (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):  12.75
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.145 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -10.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3242
   Biowin2 (Non-Linear Model)     :   0.0120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1536  (months      )
   Biowin4 (Primary Survey Model) :   3.0131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3648
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7268
 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  ): 15.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  320 
   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 = 177.3901 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.965E+005
      Log Koc:  5.598 

 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 = 3.124 (BCF = 1330)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.308E+008  hours   (2.628E+007 days)
    Half-Life from Model Lake : 6.882E+009  hours   (2.867E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       4.21e-005       1.45         1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.46e+003 hr

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