ChemSpider 2D Image | N-[5-Chloro-2-(tetrahydro-2-furanylmethoxy)phenyl]benzamide | C18H18ClNO3

N-[5-Chloro-2-(tetrahydro-2-furanylmethoxy)phenyl]benzamide

  • Molecular FormulaC18H18ClNO3
  • Average mass331.793 Da
  • Monoisotopic mass331.097534 Da
  • ChemSpider ID3965786

More details:

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

Benzamide, N-[5-chloro-2-[(tetrahydro-2-furanyl)methoxy]phenyl]- [ACD/Index Name]
N-[5-Chlor-2-(tetrahydro-2-furanylmethoxy)phenyl]benzamid [German] [ACD/IUPAC Name]
N-[5-Chloro-2-(tetrahydro-2-furanylmethoxy)phenyl]benzamide [ACD/IUPAC Name]
N-[5-Chloro-2-(tétrahydro-2-furanylméthoxy)phényl]benzamide [French] [ACD/IUPAC Name]
881590-33-6 [RN]
AC1NGS5H
AGN-PC-05XW9Q
AKOS000499459
AKOS017175218
ARONIS010463
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43341931 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 411.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 202.5±25.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 342.98
    ACD/KOC (pH 5.5): 2271.70
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 342.98
    ACD/KOC (pH 7.4): 2271.69
    Polar Surface Area: 48 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 260.0±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-010  (Modified Grain method)
    Subcooled liquid VP: 6.16E-008 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):  10.27
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1397 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.163E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -11.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5300
   Biowin2 (Non-Linear Model)     :   0.3991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1603  (months      )
   Biowin4 (Primary Survey Model) :   3.4814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2413
   Biowin6 (MITI Non-Linear Model):   0.0392
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0532
 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):  8.21E-006 Pa (6.16E-008 mm Hg)
  Log Koa (Koawin est  ): 14.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.365 
       Octanol/air (Koa) model:  177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7617 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.1
      Log Koc:  2.705 

 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 = 1.906 (BCF = 80.45)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.31E+010  hours   (5.459E+008 days)
    Half-Life from Model Lake : 1.429E+011  hours   (5.955E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       8.15e-006       7.18         1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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