ChemSpider 2D Image | MFCD00055696 | C15H12N2O3

MFCD00055696

  • Molecular FormulaC15H12N2O3
  • Average mass268.267 Da
  • Monoisotopic mass268.084778 Da
  • ChemSpider ID16893

More details:

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

C.I. Disperse red 11
1,4-Diamino-2-methoxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Diamino-2-methoxy-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Diamino-2-méthoxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
220-703-8 [EINECS]
2872-48-2 [RN]
9,10-Anthracenedione, 1,4-diamino-2-methoxy- [ACD/Index Name]
DISPERSE RED 11
DISPERSE RED 11 (C.I. 62015)
MFCD00055696
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1L6QO8D4UP [DBID]
BRN 2151713 [DBID]
C.I. 11/52015 [DBID]
C.I. 62015 [DBID]
CCRIS 2784 [DBID]
CI 62015 [DBID]
NSC 81266 [DBID]
NSC81266 [DBID]
UNII:1L6QO8D4UP [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: 575.6±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: 322.4±26.4 °C
Index of Refraction: 1.716
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.07
ACD/KOC (pH 5.5): 1281.06
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.07
ACD/KOC (pH 7.4): 1281.10
Polar Surface Area: 95 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 187.6±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) =  3.24
    Log Kow (Exper. database match) =  3.50
       Exper. Ref:  Baughman,GL & Weber,EJ (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-010  (Modified Grain method)
    MP  (exp database):  242 deg C
    Subcooled liquid VP: 1.36E-007 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):  1.488
       log Kow used: 3.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.482 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & WEBER,EJ (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.144 mg/L
    Wat Sol (Exper. database match) =  0.48
       Exper. Ref:  BAUGHMAN,GL & WEBER,EJ (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (exp database)
  Log Kaw used:  -15.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2979
   Biowin2 (Non-Linear Model)     :   0.0365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2333  (months      )
   Biowin4 (Primary Survey Model) :   3.2766  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0709
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8820
 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):  1.81E-005 Pa (1.36E-007 mm Hg)
  Log Koa (Koawin est  ): 18.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  8.07E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.857 
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.65
      Log Koc:  1.790 

 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 = 1.155 (BCF = 14.29)
       log Kow used: 3.50 (expkow database)

 Volatilization from Water:
    Henry LC:  2.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.081E+013  hours   (1.7E+012 days)
    Half-Life from Model Lake : 4.452E+014  hours   (1.855E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       3.25e-009       1.28         1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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