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Search term: MF = 'C_{20}H_{11}NO_{2}'
ChemSpider 2D Image | 2-Nitrocyclopenta[no]tetraphene | C20H11NO2

2-Nitrocyclopenta[no]tetraphene

  • Molecular FormulaC20H11NO2
  • Average mass297.307 Da
  • Monoisotopic mass297.078979 Da
  • ChemSpider ID119520

More details:

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

2-Nitrocyclopenta[no]tetraphen [German] [ACD/IUPAC Name]
2-Nitrocyclopenta[no]tetraphene [ACD/IUPAC Name]
2-Nitrocyclopenta[no]tétraphène [French] [ACD/IUPAC Name]
Benz[l]aceanthrylene, 2-nitro- [ACD/Index Name]
107673-65-4 [RN]
2-Nitrobenz(l)aceanthrylene
2-NITROBENZ[L]ACEANTHRYLENE
2-Nitro-benzo[l]aceanthrylene
Benz(l)aceanthrylene, 2-nitro-

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

CCRIS 2168 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 557.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 280.6±17.4 °C
Index of Refraction: 1.832
Molar Refractivity: 92.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14019.23
ACD/KOC (pH 5.5): 32345.46
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14019.23
ACD/KOC (pH 7.4): 32345.46
Polar Surface Area: 46 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 210.0±5.0 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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-017  (Modified Grain method)
    Subcooled liquid VP: 6.81E-015 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):  0.4504
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0045879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.325E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -16.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0518
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7406  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7151  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0963
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6294
 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):  9.08E-013 Pa (6.81E-015 mm Hg)
  Log Koa (Koawin est  ): 20.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+006 
       Octanol/air (Koa) model:  1.41E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.3347 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.332 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.98E+006
      Log Koc:  6.474 

 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 = 2.307 (BCF = 202.9)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.914E+015  hours   (1.214E+014 days)
    Half-Life from Model Lake : 3.179E+016  hours   (1.325E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00015         0.774        1000       
   Water     4.19            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.41            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

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