ChemSpider 2D Image | BZ8790000 | C7H7NO3

BZ8790000

  • Molecular FormulaC7H7NO3
  • Average mass153.135 Da
  • Monoisotopic mass153.042587 Da
  • ChemSpider ID6781

More details:






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

1-Methoxy-2-nitrobenzene [ACD/IUPAC Name]
1-Méthoxy-2-nitrobenzène [French] [ACD/IUPAC Name]
1-Methoxy-2-nitrobenzol [German] [ACD/IUPAC Name]
202-052-1 [EINECS]
2-Nitroanisole
91-23-6 [RN]
Benzene, 1-methoxy-2-nitro- [ACD/Index Name]
Benzene, methoxynitro-
BZ8790000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZRE7HLZ17K [DBID]
236284_ALDRICH [DBID]
AI3-00230 [DBID]
CCRIS 2319 [DBID]
HSDB 5186 [DBID]
NCGC00091551-01 [DBID]
NCI-C60388 [DBID]
NSC 5506 [DBID]
NSC5506 [DBID]
UNII:ZRE7HLZ17K [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 277.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 127.0±21.8 °C
Index of Refraction: 1.543
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.98
ACD/KOC (pH 5.5): 286.12
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.98
ACD/KOC (pH 7.4): 286.12
Polar Surface Area: 55 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 125.3±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) =  1.89
    Log Kow (Exper. database match) =  1.73
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00628  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  10.5 deg C
    BP  (exp database):  277 deg C
    VP  (exp database):  3.60E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  997.3
       log Kow used: 1.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1690 mg/L (30 deg C)
        Exper. Ref:  GROSS,PM ET AL (1933)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  496.74 mg/L
    Wat Sol (Exper. database match) =  1690.00
       Exper. Ref:  GROSS,PM ET AL (1933)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-006  atm-m3/mole
   Group Method:   3.62E-005  atm-m3/mole
   Exper Database: 4.29E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (exp database)
  Log Kaw used:  -4.756  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5015
   Biowin2 (Non-Linear Model)     :   0.6396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6330  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2975
   Biowin6 (MITI Non-Linear Model):   0.0776
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3387
 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):  0.48 Pa (0.0036 mm Hg)
  Log Koa (Koawin est  ): 6.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-006 
       Octanol/air (Koa) model:  7.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000226 
       Mackay model           :  0.0005 
       Octanol/air (Koa) model:  6.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5172 E-12 cm3/molecule-sec
      Half-Life =     3.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.7
      Log Koc:  2.142 

 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 = 0.632 (BCF = 4.286)
       log Kow used: 1.73 (expkow database)

 Volatilization from Water:
    Henry LC:  4.29E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1690  hours   (70.42 days)
    Half-Life from Model Lake : 1.854E+004  hours   (772.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.63            73           1000       
   Water     33.8            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  0.0999          8.1e+003     0          
     Persistence Time: 860 hr




                    

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