ChemSpider 2D Image | N,N-Dimethyl-2-{4-[(Z)-2-nitro-1,2-diphenylvinyl]phenoxy}ethanamine | C24H24N2O3

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

  • Molecular FormulaC24H24N2O3
  • Average mass388.459 Da
  • Monoisotopic mass388.178680 Da
  • ChemSpider ID2297815
  • Double-bond stereo - Double-bond stereo


More details:






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

Ethanamine, N,N-dimethyl-2-[4-[(Z)-2-nitro-1,2-diphenylethenyl]phenoxy]- [ACD/Index Name]
N,N-Dimethyl-2-{4-[(Z)-2-nitro-1,2-diphenylvinyl]phenoxy}ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-{4-[(Z)-2-nitro-1,2-diphenylvinyl]phenoxy}ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-{4-[(Z)-2-nitro-1,2-diphénylvinyl]phénoxy}éthanamine [French] [ACD/IUPAC Name]
1-(P-(2-(DIMETHYLAMINO)ETHOXY)PHENYL)-1,2-DIPHENYL-2-NITROETHYLENE, (Z)-
1-(p-(β-Dimethylaminoethoxy)phenyl)-2-nitro-1,2-diphenylethylene
20079-08-7 [RN]
37820-57-8 [RN]
40297-41-4 [RN]
40529-32-6 [RN]
More...

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

Eipw 113 [DBID]
Eipw-113 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 496.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.1±28.7 °C
Index of Refraction: 1.605
Molar Refractivity: 115.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 7.33
ACD/KOC (pH 5.5): 22.84
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 264.48
ACD/KOC (pH 7.4): 824.56
Polar Surface Area: 58 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 336.0±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-010  (Modified Grain method)
    Subcooled liquid VP: 2.64E-008 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):  2.367
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.895E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -10.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7454
   Biowin2 (Non-Linear Model)     :   0.7533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0718  (months      )
   Biowin4 (Primary Survey Model) :   3.0862  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1185
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0676
 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):  3.52E-006 Pa (2.64E-008 mm Hg)
  Log Koa (Koawin est  ): 15.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.852 
       Octanol/air (Koa) model:  624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.9526 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 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): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.826E+006
      Log Koc:  6.451 

 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 = 2.727 (BCF = 533.6)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.258E+009  hours   (1.774E+008 days)
    Half-Life from Model Lake : 4.645E+010  hours   (1.936E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       5.74e-005       0.591        1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.85            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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