ChemSpider 2D Image | Isopropyl 4-{4-[bis(2-hydroxyethyl)amino]phenyl}butanoate | C17H27NO4

Isopropyl 4-{4-[bis(2-hydroxyethyl)amino]phenyl}butanoate

  • Molecular FormulaC17H27NO4
  • Average mass309.401 Da
  • Monoisotopic mass309.194000 Da
  • ChemSpider ID2289620

More details:

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

1-Methylethyl 4-[bis(2-hydroxyethyl)amino]benzenebutanoate
301-868-6 [EINECS]
4-{4-[Bis(2-hydroxyéthyl)amino]phényl}butanoate d'isopropyle [French] [ACD/IUPAC Name]
94086-78-9 [RN]
Benzenebutanoic acid, 4-[bis(2-hydroxyethyl)amino]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 4-(4-(N,N-bis(2-hydroxyethyl)amino)phenyl)butyrate
Isopropyl 4-{4-[bis(2-hydroxyethyl)amino]phenyl}butanoate [ACD/IUPAC Name]
Isopropyl-4-{4-[bis(2-hydroxyethyl)amino]phenyl}butanoat [German] [ACD/IUPAC Name]
Isopropyl 4-(4-(bis(2-hydroxyethyl)amino)phenyl)butanoate
isopropyl 4-[4-[N,N-bis(2-hydroxyethyl)amino]phenyl]butyrate
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 240.1±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 9.49
ACD/KOC (pH 5.5): 133.43
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.80
ACD/KOC (pH 7.4): 334.60
Polar Surface Area: 70 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 274.7±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-010  (Modified Grain method)
    Subcooled liquid VP: 8.41E-009 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):  64.04
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2749.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -10.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9413
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6459  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5967
   Biowin6 (MITI Non-Linear Model):   0.5200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4740
 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):  1.12E-006 Pa (8.41E-009 mm Hg)
  Log Koa (Koawin est  ): 12.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68 
       Octanol/air (Koa) model:  1.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.5964 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.710E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.326  days   
  Kb Half-Life at pH 7:       4.663  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.658 (BCF = 4.555)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.242E+008  hours   (2.601E+007 days)
    Half-Life from Model Lake : 6.809E+009  hours   (2.837E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.00157         1.2          1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

Click to predict properties on the Chemicalize site


Advertisement