ChemSpider 2D Image | (S)-2-(Methoxydiphenylmethyl)pyrrolidine | C18H21NO

(S)-2-(Methoxydiphenylmethyl)pyrrolidine

  • Molecular FormulaC18H21NO
  • Average mass267.365 Da
  • Monoisotopic mass267.162323 Da
  • ChemSpider ID9869374
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[Methoxy(diphenyl)methyl]pyrrolidin [German] [ACD/IUPAC Name]
(2S)-2-[Methoxy(diphenyl)methyl]pyrrolidine [ACD/IUPAC Name]
(2S)-2-[Méthoxy(diphényl)méthyl]pyrrolidine [French] [ACD/IUPAC Name]
(S)-2-(Methoxydiphenylmethyl)pyrrolidine
118971-03-2 [RN]
MFCD09750440 [MDL number]
Pyrrolidine, 2-(methoxydiphenylmethyl)-, (2S)- [ACD/Index Name]
(2S)-2-(methoxydiphenylmethyl)pyrrolidine
(2S)-2-[Diphenyl(methoxy)methyl]pyrrolidine
(2S)-2-[Diphenyl(methoxy)methyl]tetrahydropyrrole
More...

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

670197_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-07966]
    • Safety:

      20/21/22 Novochemy [NC-07966]
      20/21/36/37/39 Novochemy [NC-07966]
      GHS07; GHS09 Novochemy [NC-07966]
      H332; H403 Novochemy [NC-07966]
      P332+P313; P305+P351+P338 Novochemy [NC-07966]
      R22 Novochemy [NC-07966]
      Warning Novochemy [NC-07966]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 368.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 157.8±14.6 °C
Index of Refraction: 1.564
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.08
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 10.58
Polar Surface Area: 21 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 249.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-006  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  146
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.699E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -7.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4990
   Biowin2 (Non-Linear Model)     :   0.2257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1733
   Biowin6 (MITI Non-Linear Model):   0.0328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4962
 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):  0.00441 Pa (3.31E-005 mm Hg)
  Log Koa (Koawin est  ): 10.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00068 
       Octanol/air (Koa) model:  0.0205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  0.621 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.7769 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.981 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.302E+004
      Log Koc:  4.362 

 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 = 2.113 (BCF = 129.8)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.308E+005  hours   (3.045E+004 days)
    Half-Life from Model Lake : 7.973E+006  hours   (3.322E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.00887         1.96         1000       
   Water     12.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  1.25            8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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