ChemSpider 2D Image | 1-(1-Pyrrolidinyl)-2-propanyl 3,5-bis(2-methyl-2-propanyl)benzoate | C22H35NO2

1-(1-Pyrrolidinyl)-2-propanyl 3,5-bis(2-methyl-2-propanyl)benzoate

  • Molecular FormulaC22H35NO2
  • Average mass345.519 Da
  • Monoisotopic mass345.266785 Da
  • ChemSpider ID3657592

More details:

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

1-(1-Pyrrolidinyl)-2-propanyl 3,5-bis(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
1-(1-Pyrrolidinyl)-2-propanyl-3,5-bis(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
3,5-Bis(2-méthyl-2-propanyl)benzoate de 1-(1-pyrrolidinyl)-2-propanyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,5-bis(1,1-dimethylethyl)-, 1-methyl-2-(1-pyrrolidinyl)ethyl ester [ACD/Index Name]
1-(pyrrolidin-1-yl)propan-2-yl 3,5-di-tert-butylbenzoate
1-methyl-2-(1-pyrrolidinyl)ethyl 3,5-ditert-butylbenzoate

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

AO-365/41690581 [DBID]
ChemDiv3_005266 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 427.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 116.7±19.6 °C
Index of Refraction: 1.507
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 26.45
ACD/KOC (pH 5.5): 49.82
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 314.11
ACD/KOC (pH 7.4): 591.57
Polar Surface Area: 30 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 349.9±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-007  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.1457
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-007  atm-m3/mole
   Group Method:   1.65E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.958E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -5.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1841
   Biowin2 (Non-Linear Model)     :   0.0297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8968  (months      )
   Biowin4 (Primary Survey Model) :   2.9833  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1835
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1986
 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):  0.00203 Pa (1.52E-005 mm Hg)
  Log Koa (Koawin est  ): 11.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00148 
       Octanol/air (Koa) model:  0.163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0508 
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.1463 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0783 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.091E+005
      Log Koc:  5.038 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.189E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.848  years  
  Kb Half-Life at pH 7:      18.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.406 (BCF = 2.55e+004)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.596E+004  hours   (2748 days)
    Half-Life from Model Lake : 7.197E+005  hours   (2.999E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.0159          2.54         1000       
   Water     1.68            1.44e+003    1000       
   Soil      36.7            2.88e+003    1000       
   Sediment  61.6            1.3e+004     0          
     Persistence Time: 4.92e+003 hr


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