ChemSpider 2D Image | 4-[(E)-2-Nitro-2-phenyl-1-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}vinyl]phenol | C26H26N2O4

4-[(E)-2-Nitro-2-phenyl-1-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}vinyl]phenol

  • Molecular FormulaC26H26N2O4
  • Average mass430.496 Da
  • Monoisotopic mass430.189270 Da
  • ChemSpider ID2299946

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-2-Nitro-2-phenyl-1-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}vinyl]phenol [ACD/IUPAC Name]
4-[(E)-2-Nitro-2-phenyl-1-{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}vinyl]phenol [German] [ACD/IUPAC Name]
4-[(E)-2-Nitro-2-phényl-1-{4-[2-(1-pyrrolidinyl)éthoxy]phényl}vinyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[(E)-2-nitro-2-phenyl-1-[4-[2-(1-pyrrolidinyl)ethoxy]phenyl]ethenyl]- [ACD/Index Name]
76313-96-7 [RN]
Phenol, 4-(2-nitro-2-phenyl-1-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)ethenyl)-
α-(4-Pyrrolidinoethoxy)phenyl-4-hydroxy-α'-nitrostilbene

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

CI 628M [DBID]
CI-628-M [DBID]
CN-928 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 573.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 300.4±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 124.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 3.11
ACD/KOC (pH 5.5): 10.60
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 25.33
ACD/KOC (pH 7.4): 86.32
Polar Surface Area: 79 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 350.0±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-013  (Modified Grain method)
    Subcooled liquid VP: 4.48E-011 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):  2.291
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.624E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -15.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7131
   Biowin2 (Non-Linear Model)     :   0.4082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0133  (months      )
   Biowin4 (Primary Survey Model) :   3.0603  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1094
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4305
 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):  5.97E-009 Pa (4.48E-011 mm Hg)
  Log Koa (Koawin est  ): 19.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  502 
       Octanol/air (Koa) model:  1.9E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.5469 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.898E+007
      Log Koc:  7.278 

 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 = 3.027 (BCF = 1065)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.547E+013  hours   (2.311E+012 days)
    Half-Life from Model Lake : 6.051E+014  hours   (2.521E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       2.91e-006       0.538        1000       
   Water     6.74            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  14.4            1.3e+004     0          
     Persistence Time: 3.33e+003 hr

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