ChemSpider 2D Image | 3-(1-Piperidinyl)propyl 2-butoxy-4-(butylamino)benzoate | C23H38N2O3

3-(1-Piperidinyl)propyl 2-butoxy-4-(butylamino)benzoate

  • Molecular FormulaC23H38N2O3
  • Average mass390.559 Da
  • Monoisotopic mass390.288239 Da
  • ChemSpider ID52038

More details:

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

2-Butoxy-4-(butylamino)benzoate de 3-(1-pipéridinyl)propyle [French] [ACD/IUPAC Name]
3-(1-Piperidinyl)propyl 2-butoxy-4-(butylamino)benzoate [ACD/IUPAC Name]
3-(1-Piperidinyl)propyl-2-butoxy-4-(butylamino)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-butoxy-4-(butylamino)-, 3-(1-piperidinyl)propyl ester [ACD/Index Name]
100311-20-4 [RN]
2-Butoxy-4-butylaminobenzoic acid 3-piperidinopropyl ester
3-(PIPERIDIN-1-YL)PROPYL 2-BUTOXY-4-(BUTYLAMINO)BENZOATE
4-20-00-00497 [Beilstein]
Benzoic acid, 2-butoxy-4-butylamino-, 3-piperidinopropyl ester

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

BRN 0300628 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 531.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.9±30.1 °C
Index of Refraction: 1.529
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 12.74
ACD/KOC (pH 5.5): 30.49
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 239.86
ACD/KOC (pH 7.4): 574.00
Polar Surface Area: 51 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 376.4±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.99E-007 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):  0.115
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20815 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 :   7.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.560E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -9.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6455
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4155
   Biowin6 (MITI Non-Linear Model):   0.1681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6138
 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):  2.65E-005 Pa (1.99E-007 mm Hg)
  Log Koa (Koawin est  ): 15.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.113 
       Octanol/air (Koa) model:  2.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.3831 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.176 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.055E+004
      Log Koc:  4.704 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.721E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.072  years  
  Kb Half-Life at pH 7:      80.722  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.751 (BCF = 564.3)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.472E+008  hours   (6.134E+006 days)
    Half-Life from Model Lake : 1.606E+009  hours   (6.691E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.000189        0.906        1000       
   Water     2.29            900          1000       
   Soil      43.5            1.8e+003     1000       
   Sediment  54.2            8.1e+003     0          
     Persistence Time: 3.75e+003 hr

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