ChemSpider 2D Image | 4-hydroxy-4'-nitrostilbene | C14H11NO3

4-hydroxy-4'-nitrostilbene

  • Molecular FormulaC14H11NO3
  • Average mass241.242 Da
  • Monoisotopic mass241.073898 Da
  • ChemSpider ID663932

  • Double-bond stereo - Double-bond stereo

More details:

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

14064-83-6 [RN]
4-[(E)-2-(4-nitrophenyl)ethenyl]phenol
4-[(E)-2-(4-Nitrophenyl)vinyl]phenol [ACD/IUPAC Name]
4-[(E)-2-(4-Nitrophenyl)vinyl]phenol [German] [ACD/IUPAC Name]
4-[(E)-2-(4-Nitrophényl)vinyl]phénol [French] [ACD/IUPAC Name]
4-[2-(Nitrophenyl)ethenyl]phenol
4-hydroxy-4'-nitrostilbene
Phenol, 4-[(E)-2-(4-nitrophenyl)ethenyl]- [ACD/Index Name]
Phenol, 4-[2-(4-nitrophenyl)ethenyl]- [ACD/Index Name]
(E)-4-(4-Nitrostyryl)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 389.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 164.5±7.7 °C
Index of Refraction: 1.718
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 312.23
ACD/KOC (pH 5.5): 2123.86
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.59
ACD/KOC (pH 7.4): 2099.11
Polar Surface Area: 66 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 61.6±3.0 dyne/cm
Molar Volume: 182.9±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-007  (Modified Grain method)
    Subcooled liquid VP: 3.64E-006 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):  20.62
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-011  atm-m3/mole
   Group Method:   4.99E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.125E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -8.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4435
   Biowin2 (Non-Linear Model)     :   0.1174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0508
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2077
 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):  0.000485 Pa (3.64E-006 mm Hg)
  Log Koa (Koawin est  ): 12.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00618 
       Octanol/air (Koa) model:  0.857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1020 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.7020 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.457 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.341 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.89E+004
      Log Koc:  4.590 

 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 = 2.274 (BCF = 187.7)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.822E+007  hours   (7.593E+005 days)
    Half-Life from Model Lake : 1.988E+008  hours   (8.284E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000457        1.25         1000       
   Water     11.2            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.9             8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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