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Search term: NXYDXDWIEHMNOX-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | MFCD00844550 | C13H16ClNO3

MFCD00844550

  • Molecular FormulaC13H16ClNO3
  • Average mass269.724 Da
  • Monoisotopic mass269.081879 Da
  • ChemSpider ID2129184

More details:






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

2-(4-Chlorophenoxy)-N-(tetrahydro-2-furanylmethyl)acetamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-N-(tétrahydro-2-furanylméthyl)acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-N-(tetrahydro-2-furanylmethyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(4-chlorophenoxy)-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
MFCD00844550
2-(4-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
2-(4-chlorophenoxy)-N-(tetrahydrofuran-2-ylmethyl)acetamide
2-(4-chlorophenoxy)-N-[(oxolan-2-yl)methyl]acetamide
313703-53-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

AG-670/09973026 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 479.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.0±23.2 °C
Index of Refraction: 1.537
Molar Refractivity: 68.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.58
ACD/KOC (pH 5.5): 281.89
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.58
ACD/KOC (pH 7.4): 281.89
Polar Surface Area: 48 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 220.1±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-007  (Modified Grain method)
    Subcooled liquid VP: 3.89E-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):  242.9
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3463.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.148E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -10.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4314
   Biowin2 (Non-Linear Model)     :   0.2097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2755  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4425
   Biowin6 (MITI Non-Linear Model):   0.1886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8636
 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):  0.000519 Pa (3.89E-006 mm Hg)
  Log Koa (Koawin est  ): 12.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00578 
       Octanol/air (Koa) model:  1.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.173 
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1828 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.9
      Log Koc:  2.426 

 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 = 0.993 (BCF = 9.845)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+009  hours   (4.73E+007 days)
    Half-Life from Model Lake : 1.238E+010  hours   (5.16E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       9.59e-006       6.39         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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