ChemSpider 2D Image | quinacrine mustard | C23H28Cl3N3O

quinacrine mustard

  • Molecular FormulaC23H28Cl3N3O
  • Average mass468.847 Da
  • Monoisotopic mass467.129791 Da
  • ChemSpider ID19021

More details:

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

1,4-Pentanediamine, N1,N1-bis(2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)- [ACD/Index Name]
1-N,1-N-bis(2-chloroethyl)-4-N-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine
64046-79-3 [RN]
N1,N1-Bis(2-chlorethyl)-N4-(6-chlor-2-methoxy-9-acridinyl)-1,4-pentandiamin [German] [ACD/IUPAC Name]
N1,N1-Bis(2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-1,4-pentanediamine [ACD/IUPAC Name]
N1,N1-Bis(2-chloroéthyl)-N4-(6-chloro-2-méthoxy-9-acridinyl)-1,4-pentanediamine [French] [ACD/IUPAC Name]
N1,N1-Bis(2-chloroethyl)-N4-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine
N1,N1-bis(2-Chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-1,4-pentanediamine
quinacrine mustard
1,4-Pentanediamine, N1, N1-bis (2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-, dihydrochloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8Y3YQP8GW6 [DBID]
UNII:8Y3YQP8GW6 [DBID]
BRN 0056337 [DBID]
CHEBI:37595 [DBID]
ICR 10 [DBID]
NCI60_003038 [DBID]
NSC3424 [DBID]
NSC-3424 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 574.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.0±30.1 °C
Index of Refraction: 1.633
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 6.65
ACD/KOC (pH 5.5): 19.61
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1418.19
ACD/KOC (pH 7.4): 4184.83
Polar Surface Area: 37 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 368.8±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-012  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  0.004022
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -13.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1880
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1622  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4855  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3763
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4858
 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):  6.41E-008 Pa (4.81E-010 mm Hg)
  Log Koa (Koawin est  ): 19.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.8 
       Octanol/air (Koa) model:  1.42E+007 
   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 = 243.8258 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 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    :  1.658E+007
      Log Koc:  7.220 

 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 = 2.621 (BCF = 418.2)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+012  hours   (6.86E+010 days)
    Half-Life from Model Lake : 1.796E+013  hours   (7.484E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       2.32e-006       1.05         1000       
   Water     0.952           4.32e+003    1000       
   Soil      57.4            8.64e+003    1000       
   Sediment  41.6            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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