ChemSpider 2D Image | MFCD02167206 | C13H19N3O2

MFCD02167206

  • Molecular FormulaC13H19N3O2
  • Average mass249.309 Da
  • Monoisotopic mass249.147720 Da
  • ChemSpider ID745482

More details:

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

17102-89-5 [RN]
Acetamide, N,N'-[[4-(dimethylamino)phenyl]methylene]bis- [ACD/Index Name]
MFCD02167206
N-((ACETYLAMINO)(4-(DIMETHYLAMINO)PHENYL)METHYL)ACETAMIDE
N,N'-{[4-(Dimethylamino)phenyl]methylen}diacetamid [German] [ACD/IUPAC Name]
N,N'-{[4-(Dimethylamino)phenyl]methylene}diacetamide [ACD/IUPAC Name]
N,N'-{[4-(Diméthylamino)phényl]méthylène}diacétamide [French] [ACD/IUPAC Name]
N-{(acetylamino)[4-(dimethylamino)phenyl]methyl}acetamide
{N},{N}'-{[4-(dimethylamino)phenyl]methylene}diacetamide
N-((ACETYLAMINO)[4-(DIMETHYLAMINO)PHENYL]METHYL)ACETAMIDE
More...

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

BIM-0003460.P001 [DBID]
CBMicro_003468 [DBID]
MLS000111743 [DBID]
SMR000107665 [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: 552.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 287.8±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.06
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 35.52
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 38.53
Polar Surface Area: 61 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 222.4±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) =  -0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-009  (Modified Grain method)
    Subcooled liquid VP: 2.14E-007 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):  2633
       log Kow used: -0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.249E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -9.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8439
   Biowin2 (Non-Linear Model)     :   0.9326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1636
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0414
 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):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 9.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.000444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.0343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.3450 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  155.6
      Log Koc:  2.192 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+008  hours   (7.309E+006 days)
    Half-Life from Model Lake : 1.914E+009  hours   (7.974E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000467        1.04         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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