ChemSpider 2D Image | MFCD00066316 | C9H11NO5

MFCD00066316

  • Molecular FormulaC9H11NO5
  • Average mass213.187 Da
  • Monoisotopic mass213.063721 Da
  • ChemSpider ID208581

More details:

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

1,2,3-Trimethoxy-5-nitrobenzene [ACD/IUPAC Name]
1,2,3-Triméthoxy-5-nitrobenzène [French] [ACD/IUPAC Name]
1,2,3-trimethoxy-5-nitrobenzene|5-NITRO-1,2,3-TRIMETHOXYBENZENE
1,2,3-Trimethoxy-5-nitrobenzol [German] [ACD/IUPAC Name]
6307-90-0 [RN]
Benzene, 1,2,3-trimethoxy-5-nitro- [ACD/Index Name]
MFCD00066316
1,2,3-Trimethoxy-5-nitro-benzene
3,4,5-trimethoxynitrobenzene
3,4,5-Trimethoxy-nitrobenzene
More...

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

NSC43302 [DBID]
ZINC00159154 [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: 341.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 159.2±28.5 °C
Index of Refraction: 1.522
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.30
ACD/KOC (pH 5.5): 171.73
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.30
ACD/KOC (pH 7.4): 171.73
Polar Surface Area: 74 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 173.3±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000225  (Modified Grain method)
    Subcooled liquid VP: 0.00116 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):  1132
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-009  atm-m3/mole
   Group Method:   2.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.576E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -6.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7367
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4937
   Biowin6 (MITI Non-Linear Model):   0.1461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7265
 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):  0.155 Pa (0.00116 mm Hg)
  Log Koa (Koawin est  ): 8.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  2.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0007 
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.00228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4138 E-12 cm3/molecule-sec
      Half-Life =     0.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.3
      Log Koc:  2.499 

 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 = 0.318 (BCF = 2.078)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      37.26  hours   (1.552 days)
    Half-Life from Model Lake :      528.9  hours   (22.04 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            12.6         1000       
   Water     45              900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 533 hr

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