ChemSpider 2D Image | 4-Hydroxy-b-nitrostyrene | C8H7NO3

4-Hydroxy-b-nitrostyrene

  • Molecular FormulaC8H7NO3
  • Average mass165.146 Da
  • Monoisotopic mass165.042587 Da
  • ChemSpider ID553958
  • Double-bond stereo - Double-bond stereo


More details:






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

1-Hydroxy-4-(2-nitrovinyl)benzene
2-(4-Hydroxyphenyl)nitroethene
22568-49-6 [RN]
3179-08-6 [RN]
4-[(1E)-2-Nitroethenyl]phenol
4-[(E)-2-nitroethenyl]phenol
4-[(E)-2-Nitrovinyl]phenol [ACD/IUPAC Name]
4-[(E)-2-Nitrovinyl]phenol [German] [ACD/IUPAC Name]
4-[(E)-2-Nitrovinyl]phénol [French] [ACD/IUPAC Name]
4-Hydroxy-b-nitrostyrene
More...

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

MFCD00060551 [DBID]
639729_ALDRICH [DBID]
AIDS125707 [DBID]
AIDS-125707 [DBID]
CCRIS 4693 [DBID]
NSC 81594 [DBID]
NSC30299 [DBID]
NSC81594 [DBID]
ZINC00039663 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-19894] , [NC-41458]
    • Safety:

      20/21/22 Novochemy [NC-19894]
      20/21/36/37/39 Novochemy [NC-19894] , [NC-41458]
      36/37/47 Novochemy [NC-41458]
      GHS02; GHS07; GHS18 Novochemy [NC-41458]
      GHS07; GHS09 Novochemy [NC-19894]
      H332; H403 Novochemy [NC-19894] , [NC-41458]
      P332+P313; P305+P351+P338 Novochemy [NC-19894] , [NC-41458]
      R52/53 Novochemy [NC-19894] , [NC-41458]
      Warning Novochemy [NC-19894] , [NC-41458]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 318.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 144.2±9.4 °C
Index of Refraction: 1.646
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.19
ACD/KOC (pH 5.5): 220.37
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 10.75
ACD/KOC (pH 7.4): 179.53
Polar Surface Area: 66 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 125.1±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) =  1.47
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000168  (Modified Grain method)
    Subcooled liquid VP: 0.000731 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):  1553
       log Kow used: 2.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20600 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (exp database)
  Log Kaw used:  -7.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7847
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8906  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3303
   Biowin6 (MITI Non-Linear Model):   0.2286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3880
 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):  0.0975 Pa (0.000731 mm Hg)
  Log Koa (Koawin est  ): 9.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E-005 
       Octanol/air (Koa) model:  0.00219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00246 
       Octanol/air (Koa) model:  0.149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8829 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  44.4029 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.993 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.891 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    10.914 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     5.457 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1030
      Log Koc:  3.013 

 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 = 0.932 (BCF = 8.559)
       log Kow used: 2.12 (expkow database)

 Volatilization from Water:
    Henry LC:  3.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.078E+006  hours   (8.66E+004 days)
    Half-Life from Model Lake : 2.267E+007  hours   (9.448E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.00677         5.85         1000       
   Water     21.6            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 717 hr




                    

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