ChemSpider 2D Image | dimetacrine | C20H26N2

dimetacrine

  • Molecular FormulaC20H26N2
  • Average mass294.434 Da
  • Monoisotopic mass294.209595 Da
  • ChemSpider ID85085

More details:






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

10(9H)-Acridinepropanamine, N,N,9,9-tetramethyl- [ACD/Index Name]
10-[3-(Dimethylamino)propyl]-9,9-dimethylacridan
2195
3-(9,9-Dimethyl-10(9H)-acridinyl)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(9,9-Dimethyl-10(9H)-acridinyl)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-(9,9-Diméthyl-10(9H)-acridinyl)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-(9,9-dimethylacridin-10(9H)-yl)-N,N-dimethylpropan-1-amine
4757-55-5 [RN]
5,5-Dimethyl-10-dimethylaminopropylacridan
dimetacrina [Spanish] [Beilstein]
More...

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

BRN 1349663 [DBID]
D02565 [DBID]
NCGC00014044 [DBID]
NCI60_000010 [DBID]
NCIStruc1_000731 [DBID]
NCIStruc2_000432 [DBID]
NSC 100297 [DBID]
NSC100297 [DBID]
NSC-100297 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2308 (estimated with error: 83) NIST Spectra mainlib_280815
    • Retention Index (Normal Alkane):

      2343 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4757555; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101.) NIST Spectra nist ri
      2313 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; CAS no: 4757555; Active phase: OV-101; Data type: Normal alkane RI; Authors: Maurer, H.; Pfleger, K., Screening procedure for detection of antidepressants and their metabolites in urine using a computerized gas chromatographic-mass spectrometric technique, J. Chromatogr., 305, 1984, 309-323.) NIST Spectra nist ri
      2321.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 100C(2min) =>30C/min =>205C=>2.5C/min =>240C =>30C/min =>290C; CAS no: 4757555; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sporkert, F.; Pragst, F., Use of headspace solid-phase microextraction (HS-SPME) in hair analysis for organic compounds, Forensic Sci. Int., 107, 2000, 129-148.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 406.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 180.4±13.5 °C
Index of Refraction: 1.559
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 3.30
ACD/KOC (pH 5.5): 11.18
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 35.63
ACD/KOC (pH 7.4): 120.70
Polar Surface Area: 6 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 289.9±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-006  (Modified Grain method)
    BP  (exp database):  200 @ 1 mm Hg deg C
    Subcooled liquid VP: 2.13E-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):  0.7205
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.528E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0129
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8268  (months      )
   Biowin4 (Primary Survey Model) :   2.6935  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0502
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6516
 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):  0.00284 Pa (2.13E-005 mm Hg)
  Log Koa (Koawin est  ): 11.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.0332 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0368 
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  0.726 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 291.6453 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.406 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.721E+004
      Log Koc:  4.941 

 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 = 3.052 (BCF = 1128)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.498E+004  hours   (3124 days)
    Half-Life from Model Lake : 8.181E+005  hours   (3.409E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.0149          0.88         1000       
   Water     9               1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  20.6            1.3e+004     0          
     Persistence Time: 2.29e+003 hr




                    

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