ChemSpider 2D Image | 3-Acridinamine, 9-((2-(diethylamino)ethyl)thio)- | C19H23N3S

3-Acridinamine, 9-((2-(diethylamino)ethyl)thio)-

  • Molecular FormulaC19H23N3S
  • Average mass325.471 Da
  • Monoisotopic mass325.161255 Da
  • ChemSpider ID115926

More details:

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

3-Acridinamine, 9-((2-(diethylamino)ethyl)thio)-
3-Acridinamine, 9-[[2-(diethylamino)ethyl]thio]- [ACD/Index Name]
9-{[2-(Diethylamino)ethyl]sulfanyl}-3-acridinamin [German] [ACD/IUPAC Name]
9-{[2-(Diethylamino)ethyl]sulfanyl}-3-acridinamine [ACD/IUPAC Name]
9-{[2-(Diéthylamino)éthyl]sulfanyl}-3-acridinamine [French] [ACD/IUPAC Name]
129821-07-4 [RN]
3-Adaeta
3-Amino-0-(diethylaminoethylthio)acridine
3-amino-9-(diethylaminoethylthio)acridine
9-((2-(Diethylamino)ethyl)thio)acridin-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS111553 [DBID]
AIDS-111553 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.2±24.6 °C
Index of Refraction: 1.680
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 13.41
Polar Surface Area: 67 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 272.3±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-010  (Modified Grain method)
    Subcooled liquid VP: 4.78E-008 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):  4.929
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-016  atm-m3/mole
   Group Method:   4.25E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.744E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -13.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1536
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0902  (months      )
   Biowin4 (Primary Survey Model) :   2.9818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2427
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2398
 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):  6.37E-006 Pa (4.78E-008 mm Hg)
  Log Koa (Koawin est  ): 17.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  3.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.3518 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.387 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.655E+006
      Log Koc:  6.219 

 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 = 2.135 (BCF = 136.5)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.485E+011  hours   (1.036E+010 days)
    Half-Life from Model Lake : 2.711E+012  hours   (1.13E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       5.36e-007       0.846        1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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