ChemSpider 2D Image | 1-Deoxy-1-({2-[(E)-(2,5-dichlorophenyl)diazenyl]-4,5-dimethylphenyl}amino)pentitol | C19H23Cl2N3O4

1-Deoxy-1-({2-[(E)-(2,5-dichlorophenyl)diazenyl]-4,5-dimethylphenyl}amino)pentitol

  • Molecular FormulaC19H23Cl2N3O4
  • Average mass428.310 Da
  • Monoisotopic mass427.106567 Da
  • ChemSpider ID193571

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Deoxy-1-({2-[(E)-(2,5-dichlorophenyl)diazenyl]-4,5-dimethylphenyl}amino)pentitol [ACD/IUPAC Name]
1-Désoxy-1-({2-[(E)-(2,5-dichlorophényl)diazényl]-4,5-diméthylphényl}amino)pentitol [French] [ACD/IUPAC Name]
1-Desoxy-1-({2-[(E)-(2,5-dichlorphenyl)diazenyl]-4,5-dimethylphenyl}amino)pentitol [German] [ACD/IUPAC Name]
Pentitol, 1-deoxy-1-[[2-[(E)-2-(2,5-dichlorophenyl)diazenyl]-4,5-dimethylphenyl]amino]- [ACD/Index Name]

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

NSC10020 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 692.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 372.4±31.5 °C
Index of Refraction: 1.624
Molar Refractivity: 106.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.57
ACD/KOC (pH 5.5): 990.35
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.65
ACD/KOC (pH 7.4): 991.10
Polar Surface Area: 118 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 301.4±7.0 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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-016  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  0.2867
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3622.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.320E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -14.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4475
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8943  (months      )
   Biowin4 (Primary Survey Model) :   3.1187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0379
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3815
 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):  4.53E-012 Pa (3.4E-014 mm Hg)
  Log Koa (Koawin est  ): 18.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E+005 
       Octanol/air (Koa) model:  1.42E+006 
   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 = 100.6112 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 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    :  485.8
      Log Koc:  2.686 

 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 = 0.350 (BCF = 2.239)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.858E+013  hours   (1.191E+012 days)
    Half-Life from Model Lake : 3.118E+014  hours   (1.299E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00763         2.55         1000       
   Water     9.03            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  2.71            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement