ChemSpider 2D Image | 2-[(4-Hydroxybutyl)(propyl)amino]-1-(4-hydroxyphenyl)propyl 3,4,5-trimethoxybenzoate | C26H37NO7

2-[(4-Hydroxybutyl)(propyl)amino]-1-(4-hydroxyphenyl)propyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC26H37NO7
  • Average mass475.574 Da
  • Monoisotopic mass475.256989 Da
  • ChemSpider ID46681

More details:

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

2-[(4-Hydroxybutyl)(propyl)amino]-1-(4-hydroxyphenyl)propyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
2-[(4-Hydroxybutyl)(propyl)amino]-1-(4-hydroxyphenyl)propyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de 2-[(4-hydroxybutyl)(propyl)amino]-1-(4-hydroxyphényl)propyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 2-[(4-hydroxybutyl)propylamino]-1-(4-hydroxyphenyl)propyl ester [ACD/Index Name]
72050-81-8 [RN]
BENZYL ALCOHOL, 4-HYDROXY-α-(1-(N-(4-HYDROXYBUTYL)-N-PROPYLAMINO)ETHYL)-3,4,
Benzyl alcohol, 4-hydroxy-α-(1-(N-(4-hydroxybutyl)-N-propylamino)ethyl)-3,4,5-trimethoxybenzoate (ester)

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

BRN 2794746 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 310.5±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 131.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.27
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 26.90
ACD/KOC (pH 7.4): 209.75
Polar Surface Area: 98 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 412.9±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-012 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):  33.54
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.95E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.974E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -18.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1603
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0756  (months      )
   Biowin4 (Primary Survey Model) :   3.5030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6547
   Biowin6 (MITI Non-Linear Model):   0.3591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2667
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 22.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  3.01E+009 
   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 = 251.0508 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.11E+004
      Log Koc:  4.852 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.451E-002  L/mol-sec
  Kb Half-Life at pH 8:     124.360  days   
  Kb Half-Life at pH 7:       3.405  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.421 (BCF = 26.37)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.606E+017  hours   (6.692E+015 days)
    Half-Life from Model Lake : 1.752E+018  hours   (7.3E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       4.67e-008       1.02         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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