ChemSpider 2D Image | 2-{2-[(2-Hydroxyethyl)amino]ethyl}-5-nitro-1,2-dihydropyrazolo[3,4,5-kl]acridin-9-ol | C17H17N5O4

2-{2-[(2-Hydroxyethyl)amino]ethyl}-5-nitro-1,2-dihydropyrazolo[3,4,5-kl]acridin-9-ol

  • Molecular FormulaC17H17N5O4
  • Average mass355.348 Da
  • Monoisotopic mass355.128052 Da
  • ChemSpider ID4589309

More details:

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

2-{2-[(2-Hydroxyethyl)amino]ethyl}-5-nitro-1,2-dihydropyrazolo[3,4,5-kl]acridin-9-ol [German] [ACD/IUPAC Name]
2-{2-[(2-Hydroxyethyl)amino]ethyl}-5-nitro-1,2-dihydropyrazolo[3,4,5-kl]acridin-9-ol [ACD/IUPAC Name]
2-{2-[(2-Hydroxyéthyl)amino]éthyl}-5-nitro-1,2-dihydropyrazolo[3,4,5-kl]acridin-9-ol [French] [ACD/IUPAC Name]
Pyrazolo[3,4,5-kl]acridin-9-ol, 1,2-dihydro-2-[2-[(2-hydroxyethyl)amino]ethyl]-5-nitro- [ACD/Index Name]
110999-53-6 [RN]
Pyrazolo(3,4,5-kl)acridin-9-ol, 2,6-dihydro-2-(2-((2-hydroxyethyl)amino)ethyl)-5-nitro-
Pyrazolo[3,4,5-kl]acridin-9(6H)-ol,2-[2-[(2-hydroxyethyl)amino]ethyl]-5-nitro-

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

NSC 377163 [DBID]
NSC-377163 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 710.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.1±3.0 kJ/mol
Flash Point: 383.6±35.7 °C
Index of Refraction: 1.761
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -2.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.64
Polar Surface Area: 126 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 81.2±3.0 dyne/cm
Molar Volume: 236.5±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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-015  (Modified Grain method)
    Subcooled liquid VP: 4.69E-013 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):  2112
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4059.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.520E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -23.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7017
   Biowin2 (Non-Linear Model)     :   0.1963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4082
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6396
 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):  6.25E-011 Pa (4.69E-013 mm Hg)
  Log Koa (Koawin est  ): 24.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E+004 
       Octanol/air (Koa) model:  8.05E+011 
   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 = 207.0689 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.275E+004
      Log Koc:  4.798 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.631E+022  hours   (1.513E+021 days)
    Half-Life from Model Lake : 3.961E+023  hours   (1.65E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.33e-012       1.24         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement