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Search term: 1145-76-2 (Found by approved synonym)
ChemSpider 2D Image | 4-benzyloxynitrobenzene | C13H11NO3

4-benzyloxynitrobenzene

  • Molecular FormulaC13H11NO3
  • Average mass229.231 Da
  • Monoisotopic mass229.073898 Da
  • ChemSpider ID64006

More details:

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

1-(Benzyloxy)-4-nitrobenzene [ACD/IUPAC Name]
1-(Benzyloxy)-4-nitrobenzène [French] [ACD/IUPAC Name]
1-(Benzyloxy)-4-nitrobenzol [German] [ACD/IUPAC Name]
1145-76-2 [RN]
1-Benzyloxy-4-nitrobenzene
214-545-9 [EINECS]
4-benzyloxynitrobenzene
Benzene, 1-nitro-4- (phenylmethoxy)-
Benzene, 1-nitro-4-(phenylmethoxy)- [ACD/Index Name]
Benzyl 4-nitrophenyl ether
More...

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

EU-0034316 [DBID]
NSC24667 [DBID]
ZERO/001782 [DBID]
ZINC00091993 [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: 386.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 176.0±22.9 °C
Index of Refraction: 1.604
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 382.10
ACD/KOC (pH 5.5): 2454.30
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.10
ACD/KOC (pH 7.4): 2454.30
Polar Surface Area: 55 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 186.0±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000132 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):  10.56
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-007  atm-m3/mole
   Group Method:   4.66E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.684E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -5.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5934
   Biowin2 (Non-Linear Model)     :   0.7845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4869  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0561
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1520
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 8.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.000234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.0184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2300 E-12 cm3/molecule-sec
      Half-Life =     0.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5463
      Log Koc:  3.737 

 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 = 2.072 (BCF = 117.9)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1904  hours   (79.33 days)
    Half-Life from Model Lake :  2.09E+004  hours   (870.7 days)

 Removal In Wastewater Treatment:
    Total removal:              15.53  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.558           19.4         1000       
   Water     16.8            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  1.54            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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