ChemSpider 2D Image | BZ8580500 | C7H10N2O

BZ8580500

  • Molecular FormulaC7H10N2O
  • Average mass138.167 Da
  • Monoisotopic mass138.079315 Da
  • ChemSpider ID11481

More details:

Featured data source
The Merck Index Online

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

1,3-Benzenediamine, 4-methoxy- [ACD/Index Name]
2,4-DIAMINOANISOLE
210-406-1 [EINECS]
4-Methoxy-1,3-benzenediamine [ACD/IUPAC Name]
4-Méthoxy-1,3-benzènediamine [French] [ACD/IUPAC Name]
4-Methoxy-1,3-benzoldiamin [German] [ACD/IUPAC Name]
4-Methoxybenzene-1,3-diamine
4-Methoxy-m-phenylenediamine
615-05-4 [RN]
BZ8580500
More...

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

2085522 [DBID]
86SSM2N1X7 [DBID]
76050 [DBID]
AIDS086940 [DBID]
AIDS-086940 [DBID]
BRN 2085522 [DBID]
C.I. 76050 [DBID]
CCRIS 5226 [DBID]
CI 76050 [DBID]
HSDB 4130 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 305.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 164.6±16.0 °C
Index of Refraction: 1.619
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.33
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.80
Polar Surface Area: 61 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 118.0±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) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0463  (Modified Grain method)
    MP  (exp database):  67.5 deg C
    BP  (exp database):  221 deg C
    Subcooled liquid VP: 0.116 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):  1.568e+005
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-011  atm-m3/mole
   Group Method:   7.22E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.368E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -8.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3462
   Biowin2 (Non-Linear Model)     :   0.3731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2060
   Biowin6 (MITI Non-Linear Model):   0.0986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0926
 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):  15.5 Pa (0.116 mm Hg)
  Log Koa (Koawin est  ): 8.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-007 
       Octanol/air (Koa) model:  7.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-006 
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  0.00588 

 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): 1.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.7
      Log Koc:  1.722 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.532E+005  hours   (3.972E+004 days)
    Half-Life from Model Lake :  1.04E+007  hours   (4.333E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00919         1.28         1000       
   Water     46.8            900          1000       
   Soil      53.1            1.8e+003     1000       
   Sediment  0.0902          8.1e+003     0          
     Persistence Time: 923 hr

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