ChemSpider 2D Image | BO-0742 | C26H27Cl2N3O2

BO-0742

  • Molecular FormulaC26H27Cl2N3O2
  • Average mass484.418 Da
  • Monoisotopic mass483.148041 Da
  • ChemSpider ID8633439

More details:

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

[3-(9-Acridinylamino)-5-{2-[bis(2-chlorethyl)amino]ethoxy}phenyl]methanol [German] [ACD/IUPAC Name]
[3-(9-Acridinylamino)-5-{2-[bis(2-chloroethyl)amino]ethoxy}phenyl]methanol [ACD/IUPAC Name]
[3-(9-Acridinylamino)-5-{2-[bis(2-chloroéthyl)amino]éthoxy}phényl]méthanol [French] [ACD/IUPAC Name]
[3-(acridin-9-ylamino)-5-{2-[bis(2-chloroethyl)amino]ethoxy}phenyl]methanol
774234-08-1 [RN]
Benzenemethanol, 3-(9-acridinylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]- [ACD/Index Name]
BO-0742
YQ6NY3JB0C
(3-(acridin-9-ylamino)-5-(2-(bis(2-chloroethyl)amino)ethoxy)phenyl)methanol
(3-(Acridin-9-ylamino)-5-{2-[bis-(2-chloro-ethyl)-amino]-ethoxy}-phenyl)-methanol
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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: 602.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 318.1±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 139.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 43.84
ACD/KOC (pH 5.5): 231.07
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 676.17
ACD/KOC (pH 7.4): 3564.08
Polar Surface Area: 58 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 367.3±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-018  (Modified Grain method)
    Subcooled liquid VP: 3.88E-015 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):  0.04075
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.572E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -18.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1458
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4944  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7578  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2818
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1363
 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):  5.17E-013 Pa (3.88E-015 mm Hg)
  Log Koa (Koawin est  ): 23.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E+006 
       Octanol/air (Koa) model:  1.24E+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 = 447.9457 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.192 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    :  8.535E+005
      Log Koc:  5.931 

 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 = 2.475 (BCF = 298.6)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.864E+017  hours   (1.193E+016 days)
    Half-Life from Model Lake : 3.124E+018  hours   (1.302E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       3.04e-006       0.573        1000       
   Water     2.95            4.32e+003    1000       
   Soil      83.6            8.64e+003    1000       
   Sediment  13.4            3.89e+004    0          
     Persistence Time: 9.39e+003 hr

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