ChemSpider 2D Image | MFCD00091989 | C13H13N3O

MFCD00091989

  • Molecular FormulaC13H13N3O
  • Average mass227.262 Da
  • Monoisotopic mass227.105865 Da
  • ChemSpider ID17997

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Methoxy-4-aminoazobenzene
2-Methoxy-4-(2-phenyldiazenyl)benzenamine
2-Methoxy-4-[(E)-phenyldiazenyl]anilin [German] [ACD/IUPAC Name]
2-Methoxy-4-[(E)-phenyldiazenyl]aniline [ACD/IUPAC Name]
2-Méthoxy-4-[(E)-phényldiazényl]aniline [French] [ACD/IUPAC Name]
3544-23-8 [RN]
4-Amino-3-methoxyazobenzene
Benzenamine, 2-methoxy-4- (phenylazo)-
Benzenamine, 2-methoxy-4-[(E)-2-phenyldiazenyl]- [ACD/Index Name]
MFCD00091989
More...

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

BRN 1842457 [DBID]
CCRIS 1110 [DBID]
NSC 141068 [DBID]
NSC141068 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 398.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 195.0±23.7 °C
Index of Refraction: 1.592
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 345.06
ACD/KOC (pH 5.5): 2279.21
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.30
ACD/KOC (pH 7.4): 2287.39
Polar Surface Area: 60 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 196.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-006  (Modified Grain method)
    Subcooled liquid VP: 5.23E-005 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):  18.59
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-010  atm-m3/mole
   Group Method:   5.11E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -7.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4238
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2255  (months      )
   Biowin4 (Primary Survey Model) :   3.4407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0938
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1115
 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):  0.00697 Pa (5.23E-005 mm Hg)
  Log Koa (Koawin est  ): 11.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00043 
       Octanol/air (Koa) model:  0.0364 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0333 
       Octanol/air (Koa) model:  0.744 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5017 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  384.3
      Log Koc:  2.585 

 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 = 1.000 (BCF = 10)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.727E+005  hours   (7197 days)
    Half-Life from Model Lake : 1.884E+006  hours   (7.852E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0223          6.67         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.501           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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