ChemSpider 2D Image | 2-[(3-Methoxybenzyl)amino]-5-nitrobenzonitrile | C15H13N3O3

2-[(3-Methoxybenzyl)amino]-5-nitrobenzonitrile

  • Molecular FormulaC15H13N3O3
  • Average mass283.282 Da
  • Monoisotopic mass283.095703 Da
  • ChemSpider ID4009055

More details:






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

2-[(3-Methoxybenzyl)amino]-5-nitrobenzonitril [German] [ACD/IUPAC Name]
2-[(3-Methoxybenzyl)amino]-5-nitrobenzonitrile [ACD/IUPAC Name]
2-[(3-Méthoxybenzyl)amino]-5-nitrobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-[[(3-methoxyphenyl)methyl]amino]-5-nitro- [ACD/Index Name]
2-((3-Methoxybenzyl)amino)-5-nitrobenzonitrile
2-(3-Methoxy-benzylamino)-5-nitro-benzonitrile
2-[(3-methoxyphenyl)methylamino]-5-nitrobenzonitrile
2-{[(3-methoxyphenyl)methyl]amino}-5-nitrobenzenecarbonitrile
2-{[(3-METHOXYPHENYL)METHYL]AMINO}-5-NITROBENZONITRILE
849620-21-9 [RN]

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

MFCD07710120 [DBID]
ZINC04904923 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 473.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.4±28.7 °C
Index of Refraction: 1.622
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.79
ACD/KOC (pH 5.5): 1425.04
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.79
ACD/KOC (pH 7.4): 1425.04
Polar Surface Area: 91 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 217.8±5.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-006 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):  6.956
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.93242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.999E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -10.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5128
   Biowin2 (Non-Linear Model)     :   0.8119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1281  (months      )
   Biowin4 (Primary Survey Model) :   3.2342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2068
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2327
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 14.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  31.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8914 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.009 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1300
      Log Koc:  3.114 

 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 = 2.076 (BCF = 119)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+009  hours   (5.396E+007 days)
    Half-Life from Model Lake : 1.413E+010  hours   (5.886E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       6.22e-006       4.02         1000       
   Water     9.03            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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