ChemSpider 2D Image | 7-(Diethylamino)heptyl 3,4,5-trimethoxybenzoate | C21H35NO5

7-(Diethylamino)heptyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC21H35NO5
  • Average mass381.506 Da
  • Monoisotopic mass381.251526 Da
  • ChemSpider ID5289

More details:

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

3,4,5-Triméthoxybenzoate de 7-(diéthylamino)heptyle [French] [ACD/IUPAC Name]
7-(Diethylamino)heptyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
7-(Diethylamino)heptyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, 7-(diethylamino)heptyl ester [ACD/Index Name]

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

Bio1_000409 [DBID]
Bio1_000898 [DBID]
Bio1_001387 [DBID]
Bio2_000223 [DBID]
Bio2_000703 [DBID]
KBio2_000223 [DBID]
KBio2_002791 [DBID]
KBio2_005359 [DBID]
KBio3_000445 [DBID]
KBio3_000446 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 448.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 224.8±22.9 °C
Index of Refraction: 1.494
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.52
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 6.47
Polar Surface Area: 57 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 371.7±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  6.126
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65838 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 :   3.44E-011  atm-m3/mole
   Group Method:   3.88E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.729E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -8.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9306
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0671  (months      )
   Biowin4 (Primary Survey Model) :   3.4696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8850
   Biowin6 (MITI Non-Linear Model):   0.7840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1123
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 13.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  5.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.1470 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.198E+004
      Log Koc:  4.623 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.073E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.745  days   
  Kb Half-Life at pH 7:       2.046  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.745 (BCF = 55.6)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.948E+004  hours   (1228 days)
    Half-Life from Model Lake : 3.217E+005  hours   (1.341E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0367          1.69         1000       
   Water     11.3            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement