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Search term: MF = 'C_{14}H_{18}ClNO_{3}'
ChemSpider 2D Image | MFCD01182565 | C14H18ClNO3

MFCD01182565

  • Molecular FormulaC14H18ClNO3
  • Average mass283.751 Da
  • Monoisotopic mass283.097534 Da
  • ChemSpider ID2068052

More details:

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

2-(4-Chlor-3-methylphenoxy)-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-3-methylphenoxy)-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-(4-Chloro-3-méthylphénoxy)-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
2-(4-chloro-3-methylphenoxy)-N-(tetrahydrofuran-2-ylmethyl)acetamide
Acetamide, 2-(4-chloro-3-methylphenoxy)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
MFCD01182565
2-(4-chloro-3-methylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
2-(4-Chloro-3-methyl-phenoxy)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
2-(4-chloro-3-methylphenoxy)-N-[(oxolan-2-yl)methyl]acetamide
301681-91-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/11787551 [DBID]
BAS 07121047 [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: 494.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.7±25.9 °C
    Index of Refraction: 1.535
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 37.96
    ACD/KOC (pH 5.5): 469.97
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 37.96
    ACD/KOC (pH 7.4): 469.97
    Polar Surface Area: 48 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 236.4±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-008  (Modified Grain method)
    Subcooled liquid VP: 2.02E-006 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):  68.84
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.173E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -10.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4794
   Biowin2 (Non-Linear Model)     :   0.2791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1697  (months      )
   Biowin4 (Primary Survey Model) :   3.4773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4340
   Biowin6 (MITI Non-Linear Model):   0.1575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1400
 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):  0.000269 Pa (2.02E-006 mm Hg)
  Log Koa (Koawin est  ): 13.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  3.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.287 
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4310 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  441.3
      Log Koc:  2.645 

 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 = 1.415 (BCF = 25.98)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  9.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.055E+009  hours   (4.395E+007 days)
    Half-Life from Model Lake : 1.151E+010  hours   (4.795E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       7.62e-006       5.09         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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