ChemSpider 2D Image | 2-({[5-(3-Chlorophenyl)-2-furyl]methyl}amino)-1-butanol | C15H18ClNO2

2-({[5-(3-Chlorophenyl)-2-furyl]methyl}amino)-1-butanol

  • Molecular FormulaC15H18ClNO2
  • Average mass279.762 Da
  • Monoisotopic mass279.102600 Da
  • ChemSpider ID3911011

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

1-Butanol, 2-[[[5-(3-chlorophenyl)-2-furanyl]methyl]amino]- [ACD/Index Name]
2-({[5-(3-Chlorophenyl)-2-furyl]methyl}amino)-1-butanol [ACD/IUPAC Name]
2-({[5-(3-Chlorophényl)-2-furyl]méthyl}amino)-1-butanol [French] [ACD/IUPAC Name]
2-({[5-(3-Chlorophenyl)-2-furyl]methyl}amino)butan-1-ol
2-({[5-(3-Chlorphenyl)-2-furyl]methyl}amino)-1-butanol [German] [ACD/IUPAC Name]
2-{[5-(3-Chloro-phenyl)-furan-2-ylmethyl]-amino}-butan-1-ol
2-({[5-(3-chlorophenyl)furan-2-yl]methyl}amino)butan-1-ol
2-[[5-(3-chlorophenyl)furan-2-yl]methylamino]butan-1-ol
880815-32-7 [RN]
AC1NGGJD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43369662 [DBID]
BAS 13153228 [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: 422.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 209.0±27.3 °C
    Index of Refraction: 1.555
    Molar Refractivity: 76.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.68
    ACD/LogD (pH 7.4): 2.67
    ACD/BCF (pH 7.4): 43.80
    ACD/KOC (pH 7.4): 340.23
    Polar Surface Area: 45 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 238.5±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.92E-007 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):  275.4
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1141.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -9.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7445
   Biowin2 (Non-Linear Model)     :   0.3204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4515  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1226
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0295
 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):  2.56E-005 Pa (1.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  1.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.1930 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5758
      Log Koc:  3.760 

 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 = 1.151 (BCF = 14.17)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+008  hours   (6.258E+006 days)
    Half-Life from Model Lake : 1.639E+009  hours   (6.827E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.000293        1.51         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.488           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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