ChemSpider 2D Image | 25571657UW | C22H25Cl2N3O2

25571657UW

  • Molecular FormulaC22H25Cl2N3O2
  • Average mass434.359 Da
  • Monoisotopic mass433.132385 Da
  • ChemSpider ID4938292

More details:

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

2-[Bis(2-chlorethyl)amino]ethyl-N-9-acridinyl-β-alaninat [German] [ACD/IUPAC Name]
2-[Bis(2-chloroethyl)amino]ethyl N-9-acridinyl-β-alaninate [ACD/IUPAC Name]
220180-88-1 [RN]
25571657UW
AMUSTALINE
N-9-Acridinyl-β-alaninate de 2-[bis(2-chloroéthyl)amino]éthyle [French] [ACD/IUPAC Name]
β-Alanine, N-9-acridinyl-, 2-[bis(2-chloroethyl)amino]ethyl ester [ACD/Index Name]
2-[bis(2-chloroethyl)amino]ethyl 3-(acridin-9-ylamino)propanoate
220180-88-1 (free base)
3-(9-acridinylamino)propanoic acid 2-[bis(2-chloroethyl)amino]ethyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 575.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.7±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 121.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 10.21
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 30.41
ACD/KOC (pH 7.4): 173.41
Polar Surface Area: 54 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 335.9±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-012  (Modified Grain method)
    Subcooled liquid VP: 8.31E-010 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):  0.4075
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.456E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -15.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0531
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6434  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8524  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0156
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9296
 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):  1.11E-007 Pa (8.31E-010 mm Hg)
  Log Koa (Koawin est  ): 19.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.1 
       Octanol/air (Koa) model:  3.75E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.6895 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.403E+006
      Log Koc:  6.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.714E-002  L/mol-sec
  Kb Half-Life at pH 8:     103.988  days   
  Kb Half-Life at pH 7:       2.847  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.509 (BCF = 32.31)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.149E+013  hours   (2.145E+012 days)
    Half-Life from Model Lake : 5.617E+014  hours   (2.34E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       6.72e-008       1.11         1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 8.26e+003 hr

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