ChemSpider 2D Image | 1-{4-[2-(2-Methyl-2-propanyl)phenoxy]butyl}pyrrolidine | C18H29NO

1-{4-[2-(2-Methyl-2-propanyl)phenoxy]butyl}pyrrolidine

  • Molecular FormulaC18H29NO
  • Average mass275.429 Da
  • Monoisotopic mass275.224915 Da
  • ChemSpider ID1420064

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

1-{4-[2-(2-Methyl-2-propanyl)phenoxy]butyl}pyrrolidin [German] [ACD/IUPAC Name]
1-{4-[2-(2-Methyl-2-propanyl)phenoxy]butyl}pyrrolidine [ACD/IUPAC Name]
1-{4-[2-(2-Méthyl-2-propanyl)phénoxy]butyl}pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-[4-[2-(1,1-dimethylethyl)phenoxy]butyl]- [ACD/Index Name]
1-[4-(2-tert-butylphenoxy)butyl]pyrrolidine
2-tert-butylphenyl 4-(1-pyrrolidinyl)butyl ether
415723-92-1 [RN]
AC1LYD4K
AGN-PC-0K9DYW
CHEMBL1382386
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/13998289 [DBID]
MLS000532479 [DBID]
SMR000137418 [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: 381.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 112.4±28.3 °C
    Index of Refraction: 1.509
    Molar Refractivity: 85.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 1.96
    ACD/KOC (pH 5.5): 7.44
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 4.19
    ACD/KOC (pH 7.4): 15.91
    Polar Surface Area: 12 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 35.4±3.0 dyne/cm
    Molar Volume: 285.4±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000154 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):  3.266
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-007  atm-m3/mole
   Group Method:   1.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.530E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -4.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3591
   Biowin2 (Non-Linear Model)     :   0.0691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0654  (months      )
   Biowin4 (Primary Survey Model) :   3.0860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3814
   Biowin6 (MITI Non-Linear Model):   0.2074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3915
 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):  0.0205 Pa (0.000154 mm Hg)
  Log Koa (Koawin est  ): 10.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  0.00274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00525 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.9095 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.978E+004
      Log Koc:  4.697 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.560 (BCF = 3632)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      632.7  hours   (26.36 days)
    Half-Life from Model Lake :       7041  hours   (293.4 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0311          1.96         1000       
   Water     5.25            1.44e+003    1000       
   Soil      47.2            2.88e+003    1000       
   Sediment  47.6            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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