ChemSpider 2D Image | MFCD01688118 | C21H26ClNO

MFCD01688118

  • Molecular FormulaC21H26ClNO
  • Average mass343.890 Da
  • Monoisotopic mass343.170288 Da
  • ChemSpider ID2291086

More details:

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

1-Butyl-3-[(4-chlorophenyl)(phenyl)methoxy]pyrrolidine [ACD/IUPAC Name]
1-Butyl-3-[(4-chlorophényl)(phényl)méthoxy]pyrrolidine [French] [ACD/IUPAC Name]
1-Butyl-3-[(4-chlorphenyl)(phenyl)methoxy]pyrrolidin [German] [ACD/IUPAC Name]
1-butyl-3-pyrrolidinyl (4-chlorophenyl)(phenyl)methyl ether
MFCD01688118
Pyrrolidine, 1-butyl-3-[(4-chlorophenyl)phenylmethoxy]- [ACD/Index Name]
102446-17-3 [RN]
1-BUTYL-3-[(4-CHLOROPHENYL)-PHENYL-METHOXY]PYRROLIDINE
3-(p-Chloro-α-phenylbenzyloxy)-1-butylpyrrolidine
4-21-00-00008 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AHR 225 [DBID]
BRN 0281898 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 433.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 216.0±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 101.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 10.90
ACD/KOC (pH 5.5): 27.10
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 190.31
ACD/KOC (pH 7.4): 472.89
Polar Surface Area: 12 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 303.3±5.0 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):  416.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-007  (Modified Grain method)
    Subcooled liquid VP: 3.29E-006 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):  1.303
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.105E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -6.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0853
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1625  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1037
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1458
 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):  0.000439 Pa (3.29E-006 mm Hg)
  Log Koa (Koawin est  ): 12.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00684 
       Octanol/air (Koa) model:  0.542 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.198 
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.5620 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.732E+005
      Log Koc:  5.239 

 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 = 3.558 (BCF = 3610)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.895E+005  hours   (1.206E+004 days)
    Half-Life from Model Lake : 3.159E+006  hours   (1.316E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.016           2.08         1000       
   Water     5.84            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  39.5            8.1e+003     0          
     Persistence Time: 2.44e+003 hr

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