ChemSpider 2D Image | 5,11-Diethyl-8-nitro-5,6,11,12-tetrahydro-2-chrysenol | C22H23NO3

5,11-Diethyl-8-nitro-5,6,11,12-tetrahydro-2-chrysenol

  • Molecular FormulaC22H23NO3
  • Average mass349.423 Da
  • Monoisotopic mass349.167786 Da
  • ChemSpider ID170909

More details:

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

2-Chrysenol, 5,11-diethyl-5,6,11,12-tetrahydro-8-nitro- [ACD/Index Name]
5,11-Diethyl-8-nitro-5,6,11,12-tetrahydro-2-chrysenol [ACD/IUPAC Name]
5,11-Diethyl-8-nitro-5,6,11,12-tetrahydro-2-chrysenol [German] [ACD/IUPAC Name]
5,11-Diéthyl-8-nitro-5,6,11,12-tétrahydro-2-chrysénol [French] [ACD/IUPAC Name]
5,11-Diethyl-8-nitro-5,6,11,12-tetrahydrochrysen-2-ol
138090-25-2 [RN]
2-nitro-5,11-diethyl-5,6,11,12-tetrahydrochrysen-8-ol
Thcno2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 525.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 207.9±18.6 °C
Index of Refraction: 1.645
Molar Refractivity: 100.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.97
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 79687.13
ACD/KOC (pH 5.5): 112199.55
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 79567.35
ACD/KOC (pH 7.4): 112030.91
Polar Surface Area: 66 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 277.6±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-012  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  0.002235
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00041832 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.727E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -6.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4895
   Biowin2 (Non-Linear Model)     :   0.0591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2221
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0221
 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):  3.96E-008 Pa (2.97E-010 mm Hg)
  Log Koa (Koawin est  ): 13.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.8 
       Octanol/air (Koa) model:  9.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 363.5567 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.183 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2670.165039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   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    :  8.258E+004
      Log Koc:  4.917 

 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 = 4.685 (BCF = 4.836e+004)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  8.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.34E+005  hours   (5582 days)
    Half-Life from Model Lake : 1.462E+006  hours   (6.09E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.000162        0.0102       1000       
   Water     2.11            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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