ChemSpider 2D Image | 1,2,3-Trimethoxy-5-[(E)-2-(4-nitrophenyl)vinyl]benzene | C17H17NO5

1,2,3-Trimethoxy-5-[(E)-2-(4-nitrophenyl)vinyl]benzene

  • Molecular FormulaC17H17NO5
  • Average mass315.321 Da
  • Monoisotopic mass315.110687 Da
  • ChemSpider ID11294868

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2,3-Trimethoxy-5-[(E)-2-(4-nitrophenyl)vinyl]benzene [ACD/IUPAC Name]
1,2,3-Triméthoxy-5-[(E)-2-(4-nitrophényl)vinyl]benzène [French] [ACD/IUPAC Name]
1,2,3-Trimethoxy-5-[(E)-2-(4-nitrophenyl)vinyl]benzol [German] [ACD/IUPAC Name]
Benzene, 1,2,3-trimethoxy-5-[(E)-2-(4-nitrophenyl)ethenyl]- [ACD/Index Name]
1,2,3-trimethoxy-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene
1,2,3-Trimethoxy-5-[2-(4-nitro-phenyl)-vinyl]-benzene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL314774/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 445.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 178.4±29.3 °C
Index of Refraction: 1.621
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 281.35
ACD/KOC (pH 5.5): 1971.39
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 281.35
ACD/KOC (pH 7.4): 1971.39
Polar Surface Area: 74 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 256.5±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-008  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  2.084
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-010  atm-m3/mole
   Group Method:   2.18E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -8.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6881
   Biowin2 (Non-Linear Model)     :   0.9409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1584  (months      )
   Biowin4 (Primary Survey Model) :   3.5158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2351
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1977
 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):  0.000287 Pa (2.15E-006 mm Hg)
  Log Koa (Koawin est  ): 12.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.274 
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.9858 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 259.5858 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.509 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.667 Min (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): 0.365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.969E+004
      Log Koc:  4.599 

 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 = 2.267 (BCF = 184.8)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4771  hours   (198.8 days)
    Half-Life from Model Lake :  5.22E+004  hours   (2175 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.44  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0197          0.695        1000       
   Water     13.7            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  2.83            1.3e+004     0          
     Persistence Time: 1.66e+003 hr

Click to predict properties on the Chemicalize site


Advertisement