ChemSpider 2D Image | 4-[(7-Chloro-4-quinolinyl)amino]-2,6-bis(1-pyrrolidinylmethyl)phenol | C25H29ClN4O

4-[(7-Chloro-4-quinolinyl)amino]-2,6-bis(1-pyrrolidinylmethyl)phenol

  • Molecular FormulaC25H29ClN4O
  • Average mass436.977 Da
  • Monoisotopic mass436.203003 Da
  • ChemSpider ID141268

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

4-[(7-Chlor-4-chinolinyl)amino]-2,6-bis(1-pyrrolidinylmethyl)phenol [German] [ACD/IUPAC Name]
4-[(7-Chloro-4-quinoléinyl)amino]-2,6-bis(1-pyrrolidinylméthyl)phénol [French] [ACD/IUPAC Name]
4-[(7-Chloro-4-quinolinyl)amino]-2,6-bis(1-pyrrolidinylmethyl)phenol [ACD/IUPAC Name]
4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
Phenol, 4-[(7-chloro-4-quinolinyl)amino]-2,6-bis(1-pyrrolidinylmethyl)- [ACD/Index Name]
2,6-Xylenol, 4-((7-chloro-4-quinolyl)amino)-α,α'-di-1-pyrrolidinyl-
4-((7-CHLORO-4-QUINOLYL)AMINO)-A,A'-DI-1-PYRROLIDINYL-2,6-XYLENOL
4-((7-Chloro-4-quinolyl)amino)-α,α'-di-1-pyrrolidinyl-2,6-xylenol
4-(3',5'-Bis(pyrrolidinomethyl)-4-hydroxyanilino)-7-chloroquinoline
4-(7-Chloro-quinolin-4-ylamino)-2,6-bis-pyrrolidin-1-ylmethyl-phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0456088 [DBID]
M-6407 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 555.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 289.6±30.1 °C
Index of Refraction: 1.703
Molar Refractivity: 128.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 330.5±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-014  (Modified Grain method)
    Subcooled liquid VP: 2.09E-011 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):  2.628
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -19.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1714
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4387  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4072  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7409
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5558
 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):  2.79E-009 Pa (2.09E-011 mm Hg)
  Log Koa (Koawin est  ): 23.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  1.02E+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 = 438.8184 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.550 Min
   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    :  1.44E+007
      Log Koc:  7.158 

 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 = 2.765 (BCF = 582.7)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.545E+017  hours   (2.727E+016 days)
    Half-Life from Model Lake :  7.14E+018  hours   (2.975E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       2.14e-010       0.585        1000       
   Water     3.58            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  5.44            3.89e+004    0          
     Persistence Time: 8.58e+003 hr




                    

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