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Search term: 6358-08-3 (Found by approved synonym)
ChemSpider 2D Image | 2-Amino-4-chloro-6-nitrophenol | C6H5ClN2O3

2-Amino-4-chloro-6-nitrophenol

  • Molecular FormulaC6H5ClN2O3
  • Average mass188.568 Da
  • Monoisotopic mass187.998871 Da
  • ChemSpider ID3552064

More details:

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

228-761-6 [EINECS]
2-Amino-4-chlor-6-nitrophenol [German] [ACD/IUPAC Name]
2-Amino-4-chloro-6-nitrophenol [ACD/IUPAC Name]
2-Amino-4-chloro-6-nitrophénol [French] [ACD/IUPAC Name]
6358-08-3 [RN]
MFCD00035925 [MDL number]
Phenol, 2-amino-4-chloro-6-nitro- [ACD/Index Name]
[(1R)-2-(2,6-dimethylphenoxy)-1-methyl-ethyl]ammonium;Mexiletine hydrochloride
[6358-08-3] [RN]
2-Amino-4-Chloro-6-Nitro Phenol
More...

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

13D00YQ1U0 [DBID]
03.08.6358 [DBID]
530387_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:13D00YQ1U0 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 308.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 140.2±27.9 °C
Index of Refraction: 1.695
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 20.81
ACD/KOC (pH 5.5): 287.78
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.38
ACD/KOC (pH 7.4): 19.03
Polar Surface Area: 92 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 78.8±3.0 dyne/cm
Molar Volume: 113.9±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-006  (Modified Grain method)
    Subcooled liquid VP: 7.12E-005 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):  2003
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-009  atm-m3/mole
   Group Method:   1.90E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.287E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -7.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0524
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1073
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1682
 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):  0.00949 Pa (7.12E-005 mm Hg)
  Log Koa (Koawin est  ): 8.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.000143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.0113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6951 E-12 cm3/molecule-sec
      Half-Life =     2.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.2
      Log Koc:  2.150 

 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 = 0.559 (BCF = 3.627)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.393E+005  hours   (1.831E+004 days)
    Half-Life from Model Lake : 4.793E+006  hours   (1.997E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0201          54.7         1000       
   Water     30.2            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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