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Search term: MF = 'C_{14}H_{15}Cl_{2}NO_{2}'
ChemSpider 2D Image | N-{[5-(2,5-Dichlorophenyl)-2-furyl]methyl}-2-methoxyethanamine | C14H15Cl2NO2

N-{[5-(2,5-Dichlorophenyl)-2-furyl]methyl}-2-methoxyethanamine

  • Molecular FormulaC14H15Cl2NO2
  • Average mass300.180 Da
  • Monoisotopic mass299.047974 Da
  • ChemSpider ID3910889

More details:

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

2-Furanmethanamine, 5-(2,5-dichlorophenyl)-N-(2-methoxyethyl)- [ACD/Index Name]
N-{[5-(2,5-Dichlorophenyl)-2-furyl]methyl}-2-methoxyethanamine [ACD/IUPAC Name]
N-{[5-(2,5-Dichlorophényl)-2-furyl]méthyl}-2-méthoxyéthanamine [French] [ACD/IUPAC Name]
N-{[5-(2,5-Dichlorphenyl)-2-furyl]methyl}-2-methoxyethanamin [German] [ACD/IUPAC Name]
[5-(2,5-Dichloro-phenyl)-furan-2-ylmethyl]-(2-methoxy-ethyl)-amine
892589-77-4 [RN]
FWLNJCPSFAZDPQ-UHFFFAOYSA-N
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-2-methoxyethanamine
N-{[5-(2,5-dichlorophenyl)-2-furyl]methyl}-N-(2-methoxyethyl)amine
N-{[5-(2,5-dichlorophenyl)furan-2-yl]methyl}-2-methoxyethanamine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 365.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 175.0±26.5 °C
    Index of Refraction: 1.549
    Molar Refractivity: 77.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 5.15
    ACD/KOC (pH 5.5): 31.33
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 209.84
    ACD/KOC (pH 7.4): 1277.29
    Polar Surface Area: 34 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 242.4±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-006  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  89.19
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.997E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -7.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0463
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1384  (months      )
   Biowin4 (Primary Survey Model) :   3.1175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0492
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5605
 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):  0.003 Pa (2.25E-005 mm Hg)
  Log Koa (Koawin est  ): 11.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  0.0327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0349 
       Mackay model           :  0.0741 
       Octanol/air (Koa) model:  0.724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.6006 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0545 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.009E+004
      Log Koc:  4.004 

 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 = 2.136 (BCF = 136.9)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+006  hours   (4.814E+004 days)
    Half-Life from Model Lake :  1.26E+007  hours   (5.252E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.00399         1.65         1000       
   Water     9.34            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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