ChemSpider 2D Image | N,N-Diethyl-2-{4-[(Z)-2-nitro-1,2-diphenylvinyl]phenoxy}ethanamine | C26H28N2O3

N,N-Diethyl-2-{4-[(Z)-2-nitro-1,2-diphenylvinyl]phenoxy}ethanamine

  • Molecular FormulaC26H28N2O3
  • Average mass416.512 Da
  • Monoisotopic mass416.209991 Da
  • ChemSpider ID2300312
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-1-(p-(2-(diethylamino)ethoxy)phenyl)-1,2-diphenyl-2-nitroethylene
1-(P-(2-(DIETHYLAMINO)ETHOXY)PHENYL)-1,2-DIPHENYL-2-NITROETHYLENE, (Z)-
20079-12-3 [RN]
Ethanamine, N,N-diethyl-2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]- [ACD/Index Name]
N,N-Diethyl-2-{4-[(Z)-2-nitro-1,2-diphenylvinyl]phenoxy}ethanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-2-{4-[(Z)-2-nitro-1,2-diphenylvinyl]phenoxy}ethanamine [ACD/IUPAC Name]
N,N-Diéthyl-2-{4-[(Z)-2-nitro-1,2-diphénylvinyl]phénoxy}éthanamine [French] [ACD/IUPAC Name]
1-(p-(β-diethylaminoethoxy)phenyl)-2-nitro-1,2-diphenylethylene
13542-78-4 [RN]
21708-94-1 [RN]
More...

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

4508GL007P [DBID]
Eipw 111 [DBID]
UNII:4508GL007P [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.1±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 124.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 21.18
ACD/KOC (pH 5.5): 41.87
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 176.00
ACD/KOC (pH 7.4): 347.84
Polar Surface Area: 58 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 369.0±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-011  (Modified Grain method)
    Subcooled liquid VP: 6.79E-009 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):  0.2299
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036835 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -10.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7321
   Biowin2 (Non-Linear Model)     :   0.6721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0098  (months      )
   Biowin4 (Primary Survey Model) :   3.0457  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1031
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0156
 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):  9.05E-007 Pa (6.79E-009 mm Hg)
  Log Koa (Koawin est  ): 16.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31 
       Octanol/air (Koa) model:  3.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.1299 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    30.240000 E-17 cm3/molecule-sec
      Half-Life =     0.038 Days (at 7E11 mol/cm3)
      Half-Life =     54.571 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.055E+007
      Log Koc:  7.023 

 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 = 3.483 (BCF = 3044)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.5E+009  hours   (1.042E+008 days)
    Half-Life from Model Lake : 2.727E+010  hours   (1.136E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.000294        0.571        1000       
   Water     4.39            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  32.8            1.3e+004     0          
     Persistence Time: 4.1e+003 hr




                    

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