ChemSpider 2D Image | 1-[3-(4-Isopropylphenoxy)propyl]pyrrolidine | C16H25NO

1-[3-(4-Isopropylphenoxy)propyl]pyrrolidine

  • Molecular FormulaC16H25NO
  • Average mass247.376 Da
  • Monoisotopic mass247.193619 Da
  • ChemSpider ID1550024

More details:






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

1-[3-(4-Isopropylphenoxy)propyl]pyrrolidin [German] [ACD/IUPAC Name]
1-[3-(4-Isopropylphenoxy)propyl]pyrrolidine [ACD/IUPAC Name]
1-[3-(4-Isopropylphénoxy)propyl]pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-[3-[4-(1-methylethyl)phenoxy]propyl]- [ACD/Index Name]
1-[3-(4-propan-2-ylphenoxy)propyl]pyrrolidine
1-{3-[4-(propan-2-yl)phenoxy]propyl}pyrrolidine
420104-28-5 [RN]
4-isopropylphenyl 3-(1-pyrrolidinyl)propyl ether
AC1M0TEF
AGN-PC-0KBMNC
More...

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

AJ-292/41722780 [DBID]
ChemDiv3_005348 [DBID]
EU-0049814 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 357.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 105.6±28.3 °C
Index of Refraction: 1.518
Molar Refractivity: 76.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.31
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 12.39
Polar Surface Area: 12 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 252.3±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000444 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):  30.08
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-007  atm-m3/mole
   Group Method:   1.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.003E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -4.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6111
   Biowin2 (Non-Linear Model)     :   0.5246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3377
   Biowin6 (MITI Non-Linear Model):   0.2467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0851
 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):  0.0592 Pa (0.000444 mm Hg)
  Log Koa (Koawin est  ): 9.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E-005 
       Octanol/air (Koa) model:  0.000555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00183 
       Mackay model           :  0.00404 
       Octanol/air (Koa) model:  0.0425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3489 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.83E+004
      Log Koc:  4.262 

 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 = 2.833 (BCF = 680.4)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      809.4  hours   (33.72 days)
    Half-Life from Model Lake :       8961  hours   (373.4 days)

 Removal In Wastewater Treatment:
    Total removal:              60.68  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.10  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0753          1.95         1000       
   Water     14.7            900          1000       
   Soil      71.7            1.8e+003     1000       
   Sediment  13.5            8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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