ChemSpider 2D Image | 1-nitro-4-phenylbutadiene | C10H9NO2

1-nitro-4-phenylbutadiene

  • Molecular FormulaC10H9NO2
  • Average mass175.184 Da
  • Monoisotopic mass175.063324 Da
  • ChemSpider ID4944490

  • Double-bond stereo - Double-bond stereo

More details:

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

[(1E,3E)-4-Nitro-1,3-butadien-1-yl]benzene [ACD/IUPAC Name]
[(1E,3E)-4-Nitro-1,3-butadién-1-yl]benzène [French] [ACD/IUPAC Name]
[(1E,3E)-4-Nitro-1,3-butadien-1-yl]benzol [German] [ACD/IUPAC Name]
1-Nitro-4-phenyl-1,3-butadiene
1-nitro-4-phenylbutadiene
Benzene, (4-nitro-1,3-butadienyl)-
Benzene, [(1E,3E)-4-nitro-1,3-butadien-1-yl]- [ACD/Index Name]
(4-Nitrobuta-1,3-dien-1-yl)benzene
1-nitro-4-phenylbuta-1,3-diene
28925-75-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 315.8±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 150.6±14.9 °C
Index of Refraction: 1.606
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.82
ACD/KOC (pH 5.5): 432.73
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.82
ACD/KOC (pH 7.4): 432.73
Polar Surface Area: 46 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 153.3±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-011  (Modified Grain method)
    Subcooled liquid VP: 4.33E-009 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):  6049
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.024E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -13.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7918
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2445
   Biowin6 (MITI Non-Linear Model):   0.1692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1547
 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):  5.77E-007 Pa (4.33E-009 mm Hg)
  Log Koa (Koawin est  ): 14.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2 
       Octanol/air (Koa) model:  35.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0332 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.475 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.720000 E-17 cm3/molecule-sec
      Half-Life =     0.118 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6959
      Log Koc:  3.843 

 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 = 0.181 (BCF = 1.519)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.35E+011  hours   (1.396E+010 days)
    Half-Life from Model Lake : 3.654E+012  hours   (1.523E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.34e-005       1.44         1000       
   Water     33.3            360          1000       
   Soil      66.6            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 619 hr

Click to predict properties on the Chemicalize site


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