2-Amino-4-Nitroanisole C7H8N2O3 structure

C7H8N2O3 structure
Molecular Formula C7H8N2O3
Average mass 168.150 Da
Density 1.3±0.1 g/cm3
Boiling Point 351.8±22.0 °C at 760 mmHg
Flash Point 166.6±22.3 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 53.7±3.0 dyne/cm
Molar Volume 127.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      orange to brown powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may be moisture sensitive. Incompatible withwater, acids, strong oxidizing agents, acid chlorides, acid anhydrides,chloroformates, liquid anisidine. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 704 mg kg-1 , ORL-MUS LD50 1060 mg kg-1, ORL-RBT LD50 1000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      20/21/22-40 Alfa Aesar B25591
      20/21/36/37/39 Novochemy
      9-36/37 Alfa Aesar B25591
      GHS07 Biosynth W-109372
      GHS07; GHS09 Novochemy
      H315; H319; H335 Biosynth W-109372
      H332; H403 Novochemy
      H351-H302-H312-H332 Alfa Aesar B25591
      Irritant SynQuest 4655-1-37
      P261; P305+P351+P338 Biosynth W-109372
      P261-P280-P281-P304+P340-P405-P501a Alfa Aesar B25591
      P332+P313; P305+P351+P338 Novochemy
      R52/53 Novochemy
      Safety glasses, gloves, good ventilation. Handleas a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B25591
      Warning Biosynth W-109372
      Warning Novochemy
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar B25591
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 351.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 166.6±22.3 °C
Index of Refraction: 1.601
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.52
ACD/KOC (pH 5.5): 161.21
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.52
ACD/KOC (pH 7.4): 161.35
Polar Surface Area: 81 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 127.6±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) = 1.55
 Log Kow (Exper. database match) = 1.47
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 303.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): 96.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000191 (Modified Grain method)
 MP (exp database): 118 deg C
 Subcooled liquid VP: 0.00159 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): 3485
 log Kow used: 1.47 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 115 mg/L (23 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1068.9 mg/L
 Wat Sol (Exper. database match) = 115.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.44E-010 atm-m3/mole
 Group Method: 1.47E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.213E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.47 (exp database)
 Log Kaw used: -7.741 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.211
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2606
 Biowin2 (Non-Linear Model) : 0.1756
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4649 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4655 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0869
 Biowin6 (MITI Non-Linear Model): 0.0140
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1564
 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): 0.212 Pa (0.00159 mm Hg)
 Log Koa (Koawin est ): 9.211
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.42E-005 
 Octanol/air (Koa) model: 0.000399 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000511 
 Mackay model : 0.00113 
 Octanol/air (Koa) model: 0.0309 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.9658 E-12 cm3/molecule-sec
 Half-Life = 1.193 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.316 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000821 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 37.53
 Log Koc: 1.574 

 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 = 0.432 (BCF = 2.703)
 log Kow used: 1.47 (expkow database)

 Volatilization from Water:
 Henry LC: 1.47E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.165E+004 hours (2152 days)
 Half-Life from Model Lake : 5.635E+005 hours (2.348E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 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 0.155 28.6 1000 
 Water 34.3 900 1000 
 Soil 65.4 1.8e+003 1000 
 Sediment 0.0854 8.1e+003 0 
 Persistence Time: 1.1e+003 hr


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