ChemSpider 2D Image | MFCD00192575 | C18H22N2

MFCD00192575

  • Molecular FormulaC18H22N2
  • Average mass266.381 Da
  • Monoisotopic mass266.178314 Da
  • ChemSpider ID74000

More details:






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

1,1-bis(4-dimethylaminophenyl)ethylene
1,1-Bis(p-(dimethylamino)phenyl)ethylene
231-284-6 [EINECS]
4,4'-(1,1-Ethendiyl)bis(N,N-dimethylanilin) [German] [ACD/IUPAC Name]
4,4'-(1,1-Ethenediyl)bis(N,N-dimethylaniline) [ACD/IUPAC Name]
4,4'-(1,1-Éthènediyl)bis(N,N-diméthylaniline) [French] [ACD/IUPAC Name]
4,4'-Ethenylidenebis(N,N-dimethylbenzenamine)
4,4'-vinylidenebis(N,N-dimethylaniline)
7478-69-5 [RN]
Benzenamine, 4,4'-ethenylidenebis[N,N-dimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

393142_ALDRICH [DBID]
NSC 401519 [DBID]
NSC401519 [DBID]
ZINC00056871 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 420.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 189.6±14.6 °C
Index of Refraction: 1.605
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 541.97
ACD/KOC (pH 5.5): 1882.20
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3163.48
ACD/KOC (pH 7.4): 10986.30
Polar Surface Area: 6 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 257.8±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-005  (Modified Grain method)
    Subcooled liquid VP: 8.16E-005 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):  4.843
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.034E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2102
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1009  (months      )
   Biowin4 (Primary Survey Model) :   2.8874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1703
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5424
 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):  0.0109 Pa (8.16E-005 mm Hg)
  Log Koa (Koawin est  ): 10.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  0.00311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00986 
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.4592 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.500 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.475E+004
      Log Koc:  4.394 

 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 = 2.543 (BCF = 349.3)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.053E+004  hours   (1272 days)
    Half-Life from Model Lake : 3.332E+005  hours   (1.388E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0132          0.522        1000       
   Water     12.5            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  6.23            1.3e+004     0          
     Persistence Time: 1.78e+003 hr




                    

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