ChemSpider 2D Image | BZ7175000 | C7H8N2O3

BZ7175000

  • Molecular FormulaC7H8N2O3
  • Average mass168.150 Da
  • Monoisotopic mass168.053497 Da
  • ChemSpider ID7167

More details:






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

202-770-5 [EINECS]
2-Amino-4-nitro anisidine
2-Amino-4-Nitroanisole
2-Methoxy-5-nitroanilin [German] [ACD/IUPAC Name]
2-Methoxy-5-nitroaniline [ACD/IUPAC Name]
2-Méthoxy-5-nitroaniline [French] [ACD/IUPAC Name]
2-Methoxy-5-nitrobenzenamine
3-Amino-4-methoxynitrobenzene
5-Nitro-2-anisidine
5-Nitro-2-methoxyaniline
More...

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

MFCD00007261 [DBID]
THY70UTM0O [DBID]
161195_ALDRICH [DBID]
A2397/0101485 [DBID]
AI3-08934 [DBID]
BRN 0879620 [DBID]
C.I. 37130 [DBID]
CCRIS 440 [DBID]
CCRIS 4693 [DBID]
HSDB 4104 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41285]
      orange to brown powder OU Chemical Safety Data (No longer updated) More details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. OU Chemical Safety Data (No longer updated) More details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      ORL-RAT LD50 704 mg kg-1 , ORL-MUS LD50 1060 mg kg-1, ORL-RBT LD50 1000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-41285]
      20/21/22-40 Alfa Aesar B25591
      20/21/36/37/39 Novochemy [NC-41285]
      9-36/37 Alfa Aesar B25591
      Carcinogenic/Harmful/Irritant SynQuest 4655-1-37
      GHS07 Biosynth W-109372
      GHS07; GHS09 Novochemy [NC-41285]
      H315; H319; H335 Biosynth W-109372
      H332; H403 Novochemy [NC-41285]
      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 [NC-41285]
      R52/53 Novochemy [NC-41285]
      Safety glasses, gloves, good ventilation. Handleas a possible carcinogen. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B25591
      Warning Biosynth W-109372
      Warning Novochemy [NC-41285]
      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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