ChemSpider 2D Image | 1-(Diethylamino)-2-propanyl 3,4,5-trimethoxybenzoate | C17H27NO5

1-(Diethylamino)-2-propanyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC17H27NO5
  • Average mass325.400 Da
  • Monoisotopic mass325.188934 Da
  • ChemSpider ID3749503

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

1-(Diethylamino)-2-propanyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
1-(Diethylamino)-2-propanyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de 1-(diéthylamino)-2-propanyle [French] [ACD/IUPAC Name]
3,4,5-Trimethoxy-benzoic acid 2-diethylamino-1-methyl-ethyl ester
Benzoic acid, 3,4,5-trimethoxy-, 2-(diethylamino)-1-methylethyl ester [ACD/Index Name]
[(2R)-1-(diethylamino)propan-2-yl] 3,4,5-trimethoxybenzoate
1-(diethylamino)propan-2-yl 3,4,5-trimethoxybenzoate
101746-05-8 [RN]
2-(diethylamino)-1-methylethyl 3,4,5-trimethoxybenzoate
AC1NCAO2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/42033251 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 381.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 184.7±22.1 °C
Index of Refraction: 1.497
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.40
Polar Surface Area: 57 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 306.0±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-006  (Modified Grain method)
    Subcooled liquid VP: 2.43E-005 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):  736.1
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-011  atm-m3/mole
   Group Method:   1.62E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -9.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9573
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1911  (months      )
   Biowin4 (Primary Survey Model) :   3.5506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7051
   Biowin6 (MITI Non-Linear Model):   0.5626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2890
 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):  0.00324 Pa (2.43E-005 mm Hg)
  Log Koa (Koawin est  ): 11.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000926 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0324 
       Mackay model           :  0.069 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.3339 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0507 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3186
      Log Koc:  3.503 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.506E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.388  days   
  Kb Half-Life at pH 7:       2.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.176 (BCF = 14.99)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  6.52E+004  hours   (2717 days)
    Half-Life from Model Lake : 7.114E+005  hours   (2.964E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0333          1.37         1000       
   Water     19.6            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.15            1.3e+004     0          
     Persistence Time: 1.53e+003 hr




                    

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