ChemSpider 2D Image | 2-DIETHYLAMINOETHYL 4-BUTYLAMINOBENZOATE | C17H28N2O2

2-DIETHYLAMINOETHYL 4-BUTYLAMINOBENZOATE

  • Molecular FormulaC17H28N2O2
  • Average mass292.416 Da
  • Monoisotopic mass292.215088 Da
  • ChemSpider ID4490

More details:






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

2-(Diethylamino)ethyl 4-(butylamino)benzoate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-4-(butylamino)benzoat [German] [ACD/IUPAC Name]
2-DIETHYLAMINOETHYL 4-BUTYLAMINOBENZOATE
3772-42-7 [RN]
4-(Butylamino)benzoate de 2-(diéthylamino)éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(butylamino)-, 2-(diethylamino)ethyl ester [ACD/Index Name]
3-14-00-01093 (Beilstein Handbook Reference) [Beilstein]
39841-95-7 [RN]
4-butylaminobenzoic acid 2-diethylaminoethyl ester
4-n-Butylamino-benzoesaeure-diaethylaminoaethyl ester [German]
More...

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

NGB06K86SA [DBID]
BRN 2129747 [DBID]
S 655 [DBID]
UNII:NGB06K86SA [DBID]
UNII-NGB06K86SA [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2350 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 3772427; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2375 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 3772427; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 416.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.8±24.6 °C
Index of Refraction: 1.530
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.76
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 10.36
ACD/KOC (pH 7.4): 55.38
Polar Surface Area: 42 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 286.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-006  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  52.43
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.343 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 :   7.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.539E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -8.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4519
   Biowin2 (Non-Linear Model)     :   0.6569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6017  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3234
   Biowin6 (MITI Non-Linear Model):   0.1202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1010
 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):  0.00489 Pa (3.67E-005 mm Hg)
  Log Koa (Koawin est  ): 12.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000613 
       Octanol/air (Koa) model:  0.841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0468 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4321 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2935
      Log Koc:  3.468 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.249E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.169  years  
  Kb Half-Life at pH 7:      51.688  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.385 (BCF = 242.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.37E+007  hours   (5.707E+005 days)
    Half-Life from Model Lake : 1.494E+008  hours   (6.226E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000537        2.08         1000       
   Water     11              900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.65            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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