ChemSpider 2D Image | 2,7-Dimethyl-3,6-acridinediamine | C15H15N3

2,7-Dimethyl-3,6-acridinediamine

  • Molecular FormulaC15H15N3
  • Average mass237.300 Da
  • Monoisotopic mass237.126602 Da
  • ChemSpider ID6814

More details:

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

acridine yellow
2,7-Dimethyl-3,6-acridindiamin [German] [ACD/IUPAC Name]
2,7-Dimethyl-3,6-acridinediamine [ACD/IUPAC Name]
2,7-Diméthyl-3,6-acridinediamine [French] [ACD/IUPAC Name]
2,7-dimethylacridine-3,6-diamine
205-194-2 [EINECS]
3,6-Acridinediamine, 2,7-dimethyl- [ACD/Index Name]
3,6-Diamino-2,7-dimethylacridine
92-26-2 [RN]
2,7-Dimethyl-acridine-3,6-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-52489 [DBID]
AIDS001426 [DBID]
AIDS-001426 [DBID]
BRN 0201478 [DBID]
NCI60_000881 [DBID]
NCIMech_000196 [DBID]
NSC13973 [DBID]
ZINC03874004 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 509.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 294.7±15.9 °C
Index of Refraction: 1.770
Molar Refractivity: 78.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.00
Polar Surface Area: 65 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 188.0±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
    Subcooled liquid VP: 7.72E-007 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):  13.52
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  459.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   7.56E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.741E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2764
   Biowin2 (Non-Linear Model)     :   0.0465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1515  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1852
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9402
 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):  0.000103 Pa (7.72E-007 mm Hg)
  Log Koa (Koawin est  ): 14.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.513 
       Mackay model           :  0.7 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.463E+005
      Log Koc:  5.165 

 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 = 1.286 (BCF = 19.32)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.193E+010  hours   (4.971E+008 days)
    Half-Life from Model Lake : 1.301E+011  hours   (5.423E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       1.5e-006        1.28         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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