ChemSpider 2D Image | N-Isopropyl-N'-(1-nitro-9-acridinyl)-1,3-propanediamine | C19H22N4O2

N-Isopropyl-N'-(1-nitro-9-acridinyl)-1,3-propanediamine

  • Molecular FormulaC19H22N4O2
  • Average mass338.404 Da
  • Monoisotopic mass338.174286 Da
  • ChemSpider ID131989

More details:

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

1,3-Propanediamine, N-(1-methylethyl)-N'-(1-nitro-9-acridinyl)-
1,3-Propanediamine, N1-(1-methylethyl)-N3-(1-nitro-9-acridinyl)- [ACD/Index Name]
N-Isopropyl-N'-(1-nitro-9-acridinyl)-1,3-propandiamin [German] [ACD/IUPAC Name]
N-Isopropyl-N'-(1-nitro-9-acridinyl)-1,3-propanediamine [ACD/IUPAC Name]
N-Isopropyl-N'-(1-nitro-9-acridinyl)-1,3-propanediamine [French] [ACD/IUPAC Name]
N-Isopropyl-N'-(1-nitroacridin-9-yl)propane-1,3-diamine
1-nitro-9-(3-isopropylaminopropylamino)acridine
63710-43-0 [RN]
64670-74-2 [RN]
N-(1-Methylethyl)-N'-(1-nitro-9-acridinyl)-1,3-propanediamine

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

AIDS146511 [DBID]
AIDS-146511 [DBID]
NCI60_026111 [DBID]
NSC295504 [DBID]
NSC673790 [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: 544.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.0±28.7 °C
Index of Refraction: 1.675
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 273.9±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-018  (Modified Grain method)
    Subcooled liquid VP: 2.71E-015 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):  326.4
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1225.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.898E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -23.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5060
   Biowin2 (Non-Linear Model)     :   0.0686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2754
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6172
 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):  3.61E-013 Pa (2.71E-015 mm Hg)
  Log Koa (Koawin est  ): 25.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E+006 
       Octanol/air (Koa) model:  4.24E+012 
   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 = 139.3566 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.921 Hrs
   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    :  4.693E+006
      Log Koc:  6.671 

 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 = 0.418 (BCF = 2.618)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.703E+022  hours   (1.126E+021 days)
    Half-Life from Model Lake : 2.949E+023  hours   (1.229E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       3.15e-010       1.84         1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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