ChemSpider 2D Image | 2,4-DINITROANISOLE | C7H6N2O5

2,4-DINITROANISOLE

  • Molecular FormulaC7H6N2O5
  • Average mass198.133 Da
  • Monoisotopic mass198.027664 Da
  • ChemSpider ID8080

More details:

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

119-27-7 [RN]
1-Methoxy-2,4-dinitrobenzene [ACD/IUPAC Name]
1-Méthoxy-2,4-dinitrobenzène [French] [ACD/IUPAC Name]
1-Methoxy-2,4-dinitrobenzol [German] [ACD/IUPAC Name]
2,4-DINITROANISOLE
2,4-Dinitrophenyl methyl ether
204-310-9 [EINECS]
Benzene, 1-methoxy-2,4-dinitro- [ACD/Index Name]
"4,6-DINITRO-O-CRESOL"
[119-27-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1L0OD70295 [DBID]
140058_ALDRICH [DBID]
AI3-00184 [DBID]
BRN 1881474 [DBID]
Caswell No. 388A [DBID]
CCRIS 1803 [DBID]
EPA Pesticide Chemical Code 037503 [DBID]
NSC 8733 [DBID]
NSC8733 [DBID]
UNII:1L0OD70295 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 351.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 180.5±24.3 °C
Index of Refraction: 1.586
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.08
ACD/KOC (pH 5.5): 254.15
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.08
ACD/KOC (pH 7.4): 254.15
Polar Surface Area: 101 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 137.1±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    MP  (exp database):  94.5 deg C
    BP  (exp database):  206 @ 12 mm Hg deg C
    Subcooled liquid VP: 0.000684 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):  632.1
       log Kow used: 1.71 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  155 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  258.47 mg/L
    Wat Sol (Exper. database match) =  155.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-009  atm-m3/mole
   Group Method:   3.01E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.981E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -6.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1750
   Biowin2 (Non-Linear Model)     :   0.0708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0322
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2201
 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):  0.0912 Pa (0.000684 mm Hg)
  Log Koa (Koawin est  ): 8.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E-005 
       Octanol/air (Koa) model:  6.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00119 
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.00494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1655 E-12 cm3/molecule-sec
      Half-Life =     9.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   110.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159.9
      Log Koc:  2.204 

 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 = 0.616 (BCF = 4.132)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2739  hours   (114.1 days)
    Half-Life from Model Lake :     3E+004  hours   (1250 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.74            220          1000       
   Water     32.7            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.095           8.1e+003     0          
     Persistence Time: 944 hr

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