ChemSpider 2D Image | N-(3-METHOXYPHENYL)-2,2-DIMETHYLPROPANAMIDE | C12H17NO2

N-(3-METHOXYPHENYL)-2,2-DIMETHYLPROPANAMIDE

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID475561

More details:

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

N-(3-Methoxyphenyl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-(3-METHOXYPHENYL)-2,2-DIMETHYLPROPANAMIDE [ACD/IUPAC Name]
N-(3-Méthoxyphényl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-(3-methoxyphenyl)-2,2-dimethyl- [ACD/Index Name]
[56619-93-3] [RN]
3-(Methoxy)-N-(2,2-dimethylpropanoyl)aniline
3-aminoquinoline-6-carbonitrile
56619-93-3 [RN]
DAFHCFQPQMYDFI-UHFFFAOYSA-N
methoxyphenyldimethylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-337/13036289 [DBID]
Maybridge3_000427 [DBID]
ZINC00133108 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 358.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 170.4±23.2 °C
Index of Refraction: 1.535
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.43
ACD/KOC (pH 5.5): 584.13
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.43
ACD/KOC (pH 7.4): 584.13
Polar Surface Area: 38 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 196.1±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  270.4
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  323.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -7.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8070
   Biowin2 (Non-Linear Model)     :   0.9638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4167  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5195
   Biowin6 (MITI Non-Linear Model):   0.4274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5880
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 9.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.00244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.3576 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.5
      Log Koc:  2.077 

 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 = 1.258 (BCF = 18.11)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.87E+005  hours   (4.113E+004 days)
    Half-Life from Model Lake : 1.077E+007  hours   (4.486E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.00655         1.84         1000       
   Water     16.2            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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