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ChemSpider 2D Image | 2-[({2-(3-Aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl}methyl)(methyl)amino]-1-phenyl-1-propanol | C29H36N2O4

2-[({2-(3-Aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl}methyl)(methyl)amino]-1-phenyl-1-propanol

  • Molecular FormulaC29H36N2O4
  • Average mass476.607 Da
  • Monoisotopic mass476.267517 Da
  • ChemSpider ID3299490

More details:

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

2-[({2-(3-Aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl}methyl)(methyl)amino]-1-phenyl-1-propanol [ACD/IUPAC Name]
2-[({2-(3-Aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl}methyl)(methyl)amino]-1-phenyl-1-propanol [German] [ACD/IUPAC Name]
2-[({2-(3-Aminophényl)-6-[4-(hydroxyméthyl)phényl]-5-méthyl-1,3-dioxan-4-yl}méthyl)(méthyl)amino]-1-phényl-1-propanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[1-[[[2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]methylamino]ethyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 684.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 367.5±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 138.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.39
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 54.57
ACD/KOC (pH 7.4): 404.49
Polar Surface Area: 88 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 406.7±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-018  (Modified Grain method)
    Subcooled liquid VP: 3.68E-015 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):  32.94
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -18.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1675
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0808  (months      )
   Biowin4 (Primary Survey Model) :   3.0080  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5764
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9957
 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):  4.91E-013 Pa (3.68E-015 mm Hg)
  Log Koa (Koawin est  ): 21.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+006 
       Octanol/air (Koa) model:  4E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 354.8707 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.701 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  750.2
      Log Koc:  2.875 

 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 = 0.899 (BCF = 7.931)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+017  hours   (4.261E+015 days)
    Half-Life from Model Lake : 1.116E+018  hours   (4.648E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       2.99e-005       0.723        1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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