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Search term: MF = 'C_{19}H_{20}N_{4}'
ChemSpider 2D Image | MFCD00224132 | C19H20N4

MFCD00224132

  • Molecular FormulaC19H20N4
  • Average mass304.389 Da
  • Monoisotopic mass304.168793 Da
  • ChemSpider ID722810

More details:

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

(Methylendi-4,1-phenylen)bis(ethylcyanamid) [German] [ACD/IUPAC Name]
(Methylenedi-4,1-phenylene)bis(ethylcyanamide) [ACD/IUPAC Name]
(Méthylènedi-4,1-phénylène)bis(éthylcyanamide) [French] [ACD/IUPAC Name]
4-{4-[cyano(ethyl)amino]benzyl}phenyl(ethyl)cyanamide
Cyanamide, N,N'-(methylenedi-4,1-phenylene)bis[N-ethyl- [ACD/Index Name]
MFCD00224132
N-cyano-4-({4-[cyano(ethyl)amino]phenyl}methyl)-N-ethylaniline
(methanediyldibenzene-4,1-diyl)bis(ethylcyanamide)
[4-[[4-[cyano(ethyl)amino]phenyl]methyl]phenyl]-ethylcyanamide
57817-75-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00348121 [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: 542.7±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 241.2±17.4 °C
    Index of Refraction: 1.623
    Molar Refractivity: 93.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 430.71
    ACD/KOC (pH 5.5): 2673.96
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 430.71
    ACD/KOC (pH 7.4): 2673.96
    Polar Surface Area: 54 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 264.6±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  0.616
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.289E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -3.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6573
   Biowin2 (Non-Linear Model)     :   0.3237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0837
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1563
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 8.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.000146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  0.0116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8955 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.864E+004
      Log Koc:  4.837 

 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 = 3.153 (BCF = 1424)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      250.3  hours   (10.43 days)
    Half-Life from Model Lake :       2877  hours   (119.9 days)

 Removal In Wastewater Treatment:
    Total removal:              77.72  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.00  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.132           5.25         1000       
   Water     10.8            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  24.7            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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