ChemSpider 2D Image | 2-({[5-(2-Chlorophenyl)-2-furyl]methyl}amino)-1-phenylethanol | C19H18ClNO2

2-({[5-(2-Chlorophenyl)-2-furyl]methyl}amino)-1-phenylethanol

  • Molecular FormulaC19H18ClNO2
  • Average mass327.805 Da
  • Monoisotopic mass327.102600 Da
  • ChemSpider ID5002381

More details:

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

2-({[5-(2-Chlorophenyl)-2-furyl]methyl}amino)-1-phenylethanol [ACD/IUPAC Name]
2-({[5-(2-Chlorophényl)-2-furyl]méthyl}amino)-1-phényléthanol [French] [ACD/IUPAC Name]
2-({[5-(2-Chlorphenyl)-2-furyl]methyl}amino)-1-phenylethanol [German] [ACD/IUPAC Name]
2-{[5-(2-Chloro-phenyl)-furan-2-ylmethyl]-amino}-1-phenyl-ethanol
Benzenemethanol, α-[[[[5-(2-chlorophenyl)-2-furanyl]methyl]amino]methyl]- [ACD/Index Name]
2-({[5-(2-CHLOROPHENYL)FURAN-2-YL]METHYL}AMINO)-1-PHENYLETHAN-1-OL
2-({[5-(2-chlorophenyl)furan-2-yl]methyl}amino)-1-phenylethanol
2-[[5-(2-chlorophenyl)furan-2-yl]methylamino]-1-phenylethanol
879069-97-3 [RN]
AC1O6K7D
More...

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

ASN 15388585 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 464.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 234.8±25.4 °C
    Index of Refraction: 1.605
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 17.65
    ACD/KOC (pH 5.5): 79.75
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 663.54
    ACD/KOC (pH 7.4): 2999.14
    Polar Surface Area: 45 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 266.6±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.15E-011  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  53.64
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.358E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -10.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8497
   Biowin2 (Non-Linear Model)     :   0.5903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4746  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0119
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0359
 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):  5.13E-007 Pa (3.85E-009 mm Hg)
  Log Koa (Koawin est  ): 14.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84 
       Octanol/air (Koa) model:  113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8281 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.772E+004
      Log Koc:  4.831 

 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 = 1.539 (BCF = 34.56)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.545E+009  hours   (1.477E+008 days)
    Half-Life from Model Lake : 3.868E+010  hours   (1.612E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.000614        1.61         1000       
   Water     11.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement