ChemSpider 2D Image | 1-[(6-Amino-2,3-dimethoxy-9-acridinyl)amino]-3-(diethylamino)-2-propanol | C22H30N4O3

1-[(6-Amino-2,3-dimethoxy-9-acridinyl)amino]-3-(diethylamino)-2-propanol

  • Molecular FormulaC22H30N4O3
  • Average mass398.499 Da
  • Monoisotopic mass398.231781 Da
  • ChemSpider ID129470

More details:






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

1-[(6-Amino-2,3-dimethoxy-9-acridinyl)amino]-3-(diethylamino)-2-propanol [ACD/IUPAC Name]
1-[(6-Amino-2,3-dimethoxy-9-acridinyl)amino]-3-(diethylamino)-2-propanol [German] [ACD/IUPAC Name]
1-[(6-Amino-2,3-diméthoxy-9-acridinyl)amino]-3-(diéthylamino)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[(6-amino-2,3-dimethoxy-9-acridinyl)amino]-3-(diethylamino)- [ACD/Index Name]
1-[(6-AMINO-2,3-DIMETHOXYACRIDIN-9-YL)AMINO]-3-(DIETHYLAMINO)PROPAN-2-OL
1-Diethylamino-3-((2,3-dimethoxy-6-amino-9-acridinyl)amino)-2-propanol
2-Propanol, 1-((6-amino-2,3-dimethoxy-9-acridinyl)amino)-3-(diethylamino)-
93906-63-9 [RN]

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

DM 119 [DBID]
DM-119 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 639.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 340.6±31.5 °C
Index of Refraction: 1.662
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 324.8±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-015  (Modified Grain method)
    Subcooled liquid VP: 1.24E-012 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):  188.5
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8153 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 :   3.63E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -21.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3076
   Biowin2 (Non-Linear Model)     :   0.0443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8375  (months      )
   Biowin4 (Primary Survey Model) :   3.0517  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1323
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1629
 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):  1.65E-010 Pa (1.24E-012 mm Hg)
  Log Koa (Koawin est  ): 23.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+004 
       Octanol/air (Koa) model:  3.38E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.1468 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.282 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.81E+004
      Log Koc:  4.764 

 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 = -0.342 (BCF = 0.455)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.22E+020  hours   (1.342E+019 days)
    Half-Life from Model Lake : 3.512E+021  hours   (1.464E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.2e-011        0.81         1000       
   Water     38.5            1.44e+003    1000       
   Soil      61.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.39e+003 hr




                    

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