ChemSpider 2D Image | 9-Acridinamine | C13H10N2

9-Acridinamine

  • Molecular FormulaC13H10N2
  • Average mass194.232 Da
  • Monoisotopic mass194.084396 Da
  • ChemSpider ID6752

More details:



Featured data source



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

205-145-5 [EINECS]
90-45-9 [RN]
9-Acridinamin [German] [ACD/IUPAC Name]
9-Acridinamine [ACD/IUPAC Name]
9-Acridinamine [French] [ACD/IUPAC Name]
9-Aminoacridine
acridin-9-amine
10-Amino-5-azaanthracene
10-amino-9-azaanthracene
5-22-11-00008 [Beilstein]
More...

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

Caswell No. 033A [DBID]
HSDB 4505 [DBID]
AI3-51012 [DBID]
AIDS002624 [DBID]
AIDS-002624 [DBID]
BRN 0141171 [DBID]
CCRIS 748 [DBID]
DivK1c_006957 [DBID]
KBio1_001901 [DBID]
KBio2_001588 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 70 mg kg-1, SCU-MUS LD50 80 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      IRRITANT Matrix Scientific 079751
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • Compound Source:

      synthetic Microsource [01500810]
  • Gas Chromatography
    • Retention Index (Kovats):

      2088 (estimated with error: 83) NIST Spectra mainlib_238207, replib_75989, replib_247717, replib_257645
    • Retention Index (Normal Alkane):

      2240 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 90459; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2240 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 90459; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 347.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.8±19.6 °C
Index of Refraction: 1.682
Molar Refractivity: 59.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.75
ACD/KOC (pH 5.5): 14.00
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.75
ACD/KOC (pH 7.4): 14.07
Polar Surface Area: 36 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 157.8±7.0 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) =  2.40
    Log Kow (Exper. database match) =  2.74
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    MP  (exp database):  241 deg C
    Subcooled liquid VP: 3.11E-005 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):  16.61
       log Kow used: 2.74 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2245.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-011  atm-m3/mole
   Group Method:   1.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (exp database)
  Log Kaw used:  -9.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4213
   Biowin2 (Non-Linear Model)     :   0.1602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0423
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2052
 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):  0.00415 Pa (3.11E-005 mm Hg)
  Log Koa (Koawin est  ): 11.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000723 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  0.918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.444E+004
      Log Koc:  4.537 

 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 = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (expkow database)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.037E+006  hours   (2.099E+005 days)
    Half-Life from Model Lake : 5.495E+007  hours   (2.29E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.00184         1.28         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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