ChemSpider 2D Image | 2-Chloro-N-(tetrahydro-2-furanylmethyl)benzamide | C12H14ClNO2

2-Chloro-N-(tetrahydro-2-furanylmethyl)benzamide

  • Molecular FormulaC12H14ClNO2
  • Average mass239.698 Da
  • Monoisotopic mass239.071304 Da
  • ChemSpider ID463226

More details:

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

2-Chlor-N-(tetrahydro-2-furanylmethyl)benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-(tetrahydro-2-furanylmethyl)benzamide [ACD/IUPAC Name]
2-Chloro-N-(tétrahydro-2-furanylméthyl)benzamide [French] [ACD/IUPAC Name]
2-Chloro-N-(tetrahydrofuran-2-ylmethyl)benzamide
Benzamide, 2-chloro-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
(2-chlorophenyl)-N-(oxolan-2-ylmethyl)carboxamide
2-chloro-N-(oxolan-2-ylmethyl)benzamide
2-Chloro-N-(tetrahydro-furan-2-ylmethyl)-benzamide
2-CHLORO-N-[(OXOLAN-2-YL)METHYL]BENZAMIDE
346719-53-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11189428 [DBID]
BIM-0018906.P001 [DBID]
CBMicro_019045 [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: 402.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.2±21.8 °C
Index of Refraction: 1.549
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.09
ACD/KOC (pH 5.5): 407.38
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.09
ACD/KOC (pH 7.4): 407.38
Polar Surface Area: 38 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 197.5±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  254.9
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1885.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -9.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3138
   Biowin2 (Non-Linear Model)     :   0.0411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2872
   Biowin6 (MITI Non-Linear Model):   0.0875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0676
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 12.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.257 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8816 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.8
      Log Koc:  2.167 

 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 = 1.125 (BCF = 13.34)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.654E+008  hours   (6.892E+006 days)
    Half-Life from Model Lake : 1.804E+009  hours   (7.519E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       4.99e-005       8.31         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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