ChemSpider 2D Image | 2-M-4-A | C16H23NO3

2-M-4-A

  • Molecular FormulaC16H23NO3
  • Average mass277.359 Da
  • Monoisotopic mass277.167786 Da
  • ChemSpider ID60860

More details:

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

2-(4-Allyl-2-methoxyphenoxy)-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-(4-Allyl-2-methoxyphenoxy)-N,N-diethylacetamide [ACD/IUPAC Name]
2-(4-Allyl-2-méthoxyphénoxy)-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
2-M-4-A
2-Methoxy-4-allylphenoxyacetic Acid N,N-Diethylamide
305-13-5 [RN]
Acetamide, N,N-diethyl-2-[2-methoxy-4-(2-propen-1-yl)phenoxy]- [ACD/Index Name]
Acetamidoeugenol
DAP3980556
N,N-Diethyl-2-[2-methoxy-4-(2-propen-1-yl)phenoxy]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2472368 [DBID]
G 29505 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 402.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.9±27.3 °C
Index of Refraction: 1.510
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.42
ACD/KOC (pH 5.5): 567.65
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.42
ACD/KOC (pH 7.4): 567.65
Polar Surface Area: 39 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 268.8±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  144.5 @ 0.001 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  82.72
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -7.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1441
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3409  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7387  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5411
   Biowin6 (MITI Non-Linear Model):   0.4299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1652
 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):  0.00311 Pa (2.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000966 
       Octanol/air (Koa) model:  0.0121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0337 
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  0.491 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5511 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2578
      Log Koc:  3.411 

 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 = 1.376 (BCF = 23.76)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.9E+006  hours   (1.625E+005 days)
    Half-Life from Model Lake : 4.255E+007  hours   (1.773E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.00196         2.28         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.175           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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