ChemSpider 2D Image | 1-{3-[Benzyl(phenyl)amino]-2-(1-pyrrolidinyl)propoxy}-2-methyl-2-propanol | C24H34N2O2

1-{3-[Benzyl(phenyl)amino]-2-(1-pyrrolidinyl)propoxy}-2-methyl-2-propanol

  • Molecular FormulaC24H34N2O2
  • Average mass382.539 Da
  • Monoisotopic mass382.262024 Da
  • ChemSpider ID2340059

More details:

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

1-{3-[Benzyl(phenyl)amino]-2-(1-pyrrolidinyl)propoxy}-2-methyl-2-propanol [ACD/IUPAC Name]
1-{3-[Benzyl(phenyl)amino]-2-(1-pyrrolidinyl)propoxy}-2-methyl-2-propanol [German] [ACD/IUPAC Name]
1-{3-[Benzyl(phényl)amino]-2-(1-pyrrolidinyl)propoxy}-2-méthyl-2-propanol [French] [ACD/IUPAC Name]
2-((3-((Phenyl)(phenylmethyl)amino)-2-(1-pyrrolidinyl)propoxy)methyl)-2-propanol
2-Methyl-1-(3-(phenyl(phenylmethyl)amino)-2-(1-pyrrolidinyl)propoxy)-2-propanol
2-Propanol, 2-methyl-1-(3-(phenyl(phenylmethyl)amino)-2-(1-pyrrolidinyl)propoxy)-
2-Propanol, 2-methyl-1-[3-[phenyl(phenylmethyl)amino]-2-(1-pyrrolidinyl)propoxy]- [ACD/Index Name]
113816-81-2 [RN]
2-PROPANOL,2-METHYL-1-[3-[PHENYL(PHENYLMETHYL)AMINO]-2-(1-PYRROLIDINYL)PROPOXY]-
Mcn A 2600
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 528.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 273.3±30.1 °C
Index of Refraction: 1.588
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 5.82
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 21.46
ACD/KOC (pH 7.4): 97.57
Polar Surface Area: 36 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 344.9±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 1.53E-009 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):  27.94
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  467.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.540E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -12.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1202
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6674  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5664  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3227
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1575
 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):  2.04E-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 16.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  6.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 359.7567 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.406 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4224
      Log Koc:  3.626 

 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 = 2.145 (BCF = 139.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.436E+011  hours   (1.015E+010 days)
    Half-Life from Model Lake : 2.658E+012  hours   (1.107E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       6.15e-006       0.714        1000       
   Water     4.44            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.821           3.89e+004    0          
     Persistence Time: 7.82e+003 hr

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