Found 1 result

Search term: 81-42-5 (Found by approved synonym)
ChemSpider 2D Image | Disperse Violet 28 | C14H8Cl2N2O2

Disperse Violet 28

  • Molecular FormulaC14H8Cl2N2O2
  • Average mass307.132 Da
  • Monoisotopic mass305.996277 Da
  • ChemSpider ID59154

More details:

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

1,4-Diamino-2,3-dichlor-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Diamino-2,3-dichloro anthraquinone (DCDA)
1,4-Diamino-2,3-dichloro-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Diamino-2,3-dichloro-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-diamino-2,3-dichloroanthracene-9,10-dione
1,4-DIAMINO-2,3-DICHLORO-ANTHRAQUINONE
201-348-8 [EINECS]
81-42-5 [RN]
9,10-Anthracenedione, 1,4-diamino-2,3-dichloro- [ACD/Index Name]
Disperse Violet 28
More...

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

ZINC04531154 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 601.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 317.5±31.5 °C
Index of Refraction: 1.757
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1863.64
ACD/KOC (pH 5.5): 7629.95
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1863.64
ACD/KOC (pH 7.4): 7629.95
Polar Surface Area: 86 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 82.4±3.0 dyne/cm
Molar Volume: 187.5±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) =  4.45
    Log Kow (Exper. database match) =  4.56
       Exper. Ref:  Sijm,DTHM et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    MP  (exp database):  295 deg C
    Subcooled liquid VP: 6.15E-008 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):  0.1104
       log Kow used: 4.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.08 mg/L ( deg C)
        Exper. Ref:  SIJM,DTHM ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8242 mg/L
    Wat Sol (Exper. database match) =  0.08
       Exper. Ref:  SIJM,DTHM ET AL. (1999)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-para)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (exp database)
  Log Kaw used:  -14.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2174
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7924  (months      )
   Biowin4 (Primary Survey Model) :   2.8127  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2363
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6896
 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):  8.2E-006 Pa (6.15E-008 mm Hg)
  Log Koa (Koawin est  ): 18.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.366 
       Octanol/air (Koa) model:  1E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.93 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6673 E-12 cm3/molecule-sec
      Half-Life =     0.729 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  236.8
      Log Koc:  2.374 

 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 = 1.971 (BCF = 93.58)
       log Kow used: 4.56 (expkow database)

 Volatilization from Water:
    Henry LC:  2.18E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.707E+012  hours   (1.961E+011 days)
    Half-Life from Model Lake : 5.135E+013  hours   (2.139E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       2.29e-007       17.5         1000       
   Water     7.54            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  8.55            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement