ChemSpider 2D Image | N,N'-3,6-Acridinediylbis[3-(1-pyrrolidinyl)propanamide] | C27H33N5O2

N,N'-3,6-Acridinediylbis[3-(1-pyrrolidinyl)propanamide]

  • Molecular FormulaC27H33N5O2
  • Average mass459.583 Da
  • Monoisotopic mass459.263428 Da
  • ChemSpider ID394096

More details:

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

1-Pyrrolidinepropanamide, N,N'-3,6-acridinediylbis- [ACD/Index Name]
3-PYRROLIDIN-1-YL-N-[6-(3-PYRROLIDIN-1-YL-PROPIONYLAMINO)-ACRIDIN-3-YL]-PROPIONAMIDE
N,N'-3,6-Acridindiylbis[3-(1-pyrrolidinyl)propanamid] [German] [ACD/IUPAC Name]
N,N'-3,6-Acridinediylbis[3-(1-pyrrolidinyl)propanamide] [ACD/IUPAC Name]
N,N'-3,6-Acridinediylbis[3-(1-pyrrolidinyl)propanamide] [French] [ACD/IUPAC Name]
CHEMBL79900
PYN

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

Density: 1.3±0.1 g/cm3
Boiling Point: 775.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 112.9±3.0 kJ/mol
Flash Point: 422.9±30.1 °C
Index of Refraction: 1.688
Molar Refractivity: 137.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): -1.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 361.7±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-017  (Modified Grain method)
    Subcooled liquid VP: 2.5E-014 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):  0.5318
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  445.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -20.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5385
   Biowin2 (Non-Linear Model)     :   0.0704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5655  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0195  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1586
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9735
 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):  3.33E-012 Pa (2.5E-014 mm Hg)
  Log Koa (Koawin est  ): 23.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E+005 
       Octanol/air (Koa) model:  7.67E+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 = 324.0514 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.765 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    :  1.237E+007
      Log Koc:  7.092 

 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 = 1.353 (BCF = 22.53)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.429E+019  hours   (1.429E+018 days)
    Half-Life from Model Lake : 3.741E+020  hours   (1.559E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       8.59e-009       0.792        1000       
   Water     9.86            4.32e+003    1000       
   Soil      90              8.64e+003    1000       
   Sediment  0.127           3.89e+004    0          
     Persistence Time: 5.36e+003 hr

Click to predict properties on the Chemicalize site


Advertisement