ChemSpider 2D Image | AB1060000 | C12H9NO2

AB1060000

  • Molecular FormulaC12H9NO2
  • Average mass199.205 Da
  • Monoisotopic mass199.063324 Da
  • ChemSpider ID11276

More details:






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

210-025-0 [EINECS]
5-Nitro-1,2-dihydroacenaphthylen [German] [ACD/IUPAC Name]
5-Nitro-1,2-dihydroacenaphthylene [ACD/IUPAC Name]
5-Nitro-1,2-dihydroacénaphtylène [French] [ACD/IUPAC Name]
5-NITROACENAPHTHENE
602-87-9 [RN]
AB1060000
Acenaphthylene, 1,2-dihydro-5-nitro- [ACD/Index Name]
MFCD00014277 [MDL number]
[602-87-9]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F023F6C79X [DBID]
130133_ALDRICH [DBID]
AH-034/11364147 [DBID]
BRN 1876864 [DBID]
CCRIS 438 [DBID]
CCRIS 4693 [DBID]
HSDB 4092 [DBID]
NCGC00091685-01 [DBID]
NCI-C01967 [DBID]
NSC 1312 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20604]
      yellow powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strongoxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-20604]
      20/21/36/37/39 Novochemy [NC-20604]
      45 Alfa Aesar H56703
      53-45 Alfa Aesar H56703
      Carcinogenic SynQuest 4754-1-W9, 68573
      Danger Alfa Aesar H56703
      GHS07; GHS09 Novochemy [NC-20604]
      Gloves, safety glasses, good ventilation. Treat asa possible carcinogen. OU Chemical Safety Data (No longer updated) More details
      H332; H403 Novochemy [NC-20604]
      H350 Alfa Aesar H56703
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-20604]
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar H56703
      R20/21/22,R36/37/38,R45 SynQuest 4754-1-W9
      R52/53 Novochemy [NC-20604]
      S22,S24/25,S26,S36/37/39,S38,S45,S53 SynQuest 4754-1-W9
      Warning Novochemy [NC-20604]
      WARNING: Causes CNS injury, birth defects, irritation Alfa Aesar A13524
  • Gas Chromatography
    • Retention Index (Kovats):

      1873 (estimated with error: 83) NIST Spectra mainlib_76038, replib_77708
    • Retention Index (Lee):

      337.45 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 25 C; End T: 295 C; CAS no: 602879; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri
      337.65 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 25 C; End T: 295 C; CAS no: 602879; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: White, C.M.; Robbat, A., Jr.; Hoes, R.M., Gas chromatographic retention characteristics of nitrated polycyclic aromatic hydrocarbons on SE-52, Chromatographia, 17(11), 1983, 605-612.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 377.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 191.8±14.9 °C
Index of Refraction: 1.724
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 506.10
ACD/KOC (pH 5.5): 3001.21
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 506.10
ACD/KOC (pH 7.4): 3001.21
Polar Surface Area: 46 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 146.7±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 8.54E-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):  888.7
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.379E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -11.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6522
   Biowin2 (Non-Linear Model)     :   0.5413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7567  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1776
   Biowin6 (MITI Non-Linear Model):   0.0844
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2093
 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):  1.14E-007 Pa (8.54E-010 mm Hg)
  Log Koa (Koawin est  ): 13.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.3 
       Octanol/air (Koa) model:  20.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.4171 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.347 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   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    :  1.407E+004
      Log Koc:  4.148 

 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 = 0.825 (BCF = 6.681)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.927E+010  hours   (1.22E+009 days)
    Half-Life from Model Lake : 3.194E+011  hours   (1.331E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.00075         0.709        1000       
   Water     23.1            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 703 hr




                    

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