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Search term: MF = 'C_{12}H_{15}NO_{2}'
ChemSpider 2D Image | 1-Cyclohexyl-4-nitrobenzene | C12H15NO2

1-Cyclohexyl-4-nitrobenzene

  • Molecular FormulaC12H15NO2
  • Average mass205.253 Da
  • Monoisotopic mass205.110275 Da
  • ChemSpider ID71872

More details:

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

1-Cyclohexyl-4-nitrobenzene [ACD/IUPAC Name]
1-Cyclohexyl-4-nitro-benzene
1-Cyclohexyl-4-nitrobenzène [French] [ACD/IUPAC Name]
1-Cyclohexyl-4-nitrobenzol [German] [ACD/IUPAC Name]
226-720-7 [EINECS]
28022-31-3 [RN]
4-cyclohexyl-1-nitrobenzene
5458-48-0 [RN]
benzene, 1-cyclohexyl-4-nitro- [ACD/Index Name]
[5458-48-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2496/0106142 [DBID]
CCRIS 4693 [DBID]
NSC23569 [DBID]
ZINC01602788 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 326.9±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 146.8±14.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 58.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1080.98
    ACD/KOC (pH 5.5): 5166.61
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1080.98
    ACD/KOC (pH 7.4): 5166.61
    Polar Surface Area: 46 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 182.5±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-011  (Modified Grain method)
    Subcooled liquid VP: 9.91E-010 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):  343.5
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.075E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7040
   Biowin2 (Non-Linear Model)     :   0.6585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2110
   Biowin6 (MITI Non-Linear Model):   0.2230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6648
 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):  1.32E-007 Pa (9.91E-010 mm Hg)
  Log Koa (Koawin est  ): 14.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.7 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9893 E-12 cm3/molecule-sec
      Half-Life =     0.973 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5158
      Log Koc:  3.713 

 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 = 1.169 (BCF = 14.76)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.126E+010  hours   (2.969E+009 days)
    Half-Life from Model Lake : 7.774E+011  hours   (3.239E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.000118        23.4         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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