ChemSpider 2D Image | MFCD01075758 | C15H20N2O2

MFCD01075758

  • Molecular FormulaC15H20N2O2
  • Average mass260.332 Da
  • Monoisotopic mass260.152466 Da
  • ChemSpider ID3590246

More details:






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

3'-(Di-2-propenylamino)-4'-methoxyacetanilide
4-Acetylamino-2-(diallylamino)anisole
51868-45-2 [RN]
Acetamide, N-[3-(di-2-propen-1-ylamino)-4-methoxyphenyl]- [ACD/Index Name]
MFCD01075758
N-[3-(Diallylamino)-4-methoxyphenyl]acetamid [German] [ACD/IUPAC Name]
N-[3-(Diallylamino)-4-methoxyphenyl]acetamide [ACD/IUPAC Name]
N-[3-(Diallylamino)-4-méthoxyphényl]acétamide [French] [ACD/IUPAC Name]
[51868-45-2]
3-(DIALLYLAMINO)-4-METHOXYACETANILIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

556750_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 416.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.6±28.7 °C
Index of Refraction: 1.575
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 55.55
ACD/KOC (pH 5.5): 608.78
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.28
ACD/KOC (pH 7.4): 638.68
Polar Surface Area: 42 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 240.7±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-007  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  51.49
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7604
   Biowin2 (Non-Linear Model)     :   0.8838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4667  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3361
   Biowin6 (MITI Non-Linear Model):   0.1005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4632
 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):  0.000679 Pa (5.09E-006 mm Hg)
  Log Koa (Koawin est  ): 12.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00442 
       Octanol/air (Koa) model:  0.673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.9040 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.427 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  980.3
      Log Koc:  2.991 

 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 = 1.648 (BCF = 44.5)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.447E+007  hours   (3.936E+006 days)
    Half-Life from Model Lake : 1.031E+009  hours   (4.294E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       9.12e-005       0.875        1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.323           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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