ChemSpider 2D Image | 3-methyl-4-methoxy-4′-nitrostilbene | C16H15NO3

3-methyl-4-methoxy-4′-nitrostilbene

  • Molecular FormulaC16H15NO3
  • Average mass269.295 Da
  • Monoisotopic mass269.105194 Da
  • ChemSpider ID10745456

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Methoxy-2-methyl-4-[(E)-2-(4-nitrophenyl)vinyl]benzene [ACD/IUPAC Name]
1-Méthoxy-2-méthyl-4-[(E)-2-(4-nitrophényl)vinyl]benzène [French] [ACD/IUPAC Name]
1-Methoxy-2-methyl-4-[(E)-2-(4-nitrophenyl)vinyl]benzol [German] [ACD/IUPAC Name]
3-methyl-4-methoxy-4′-nitrostilbene
Benzene, 1-methoxy-2-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]- [ACD/Index Name]
BENZENE, 1-METHOXY-2-METHYL-4-[2-(4-NITROPHENYL)ETHENYL]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 400.8±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 164.0±22.1 °C
Index of Refraction: 1.647
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1471.13
ACD/KOC (pH 5.5): 6441.75
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1471.13
ACD/KOC (pH 7.4): 6441.75
Polar Surface Area: 55 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 224.8±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-007  (Modified Grain method)
    Subcooled liquid VP: 1.59E-005 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):  0.4278
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-008  atm-m3/mole
   Group Method:   3.54E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.645E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -5.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5009
   Biowin2 (Non-Linear Model)     :   0.3779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0304
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4664
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.0176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.3781 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.9781 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.558 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.426 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]
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.827E+004
      Log Koc:  4.451 

 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 = 3.127 (BCF = 1340)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2716  hours   (113.2 days)
    Half-Life from Model Lake : 2.976E+004  hours   (1240 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.0426          1.28         1000       
   Water     11.9            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  25.5            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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