ChemSpider 2D Image | 5-Chloro-2-ethoxyaniline | C8H10ClNO

5-Chloro-2-ethoxyaniline

  • Molecular FormulaC8H10ClNO
  • Average mass171.624 Da
  • Monoisotopic mass171.045090 Da
  • ChemSpider ID362932

More details:






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

5-Chlor-2-ethoxyanilin [German] [ACD/IUPAC Name]
5-Chloro-2-ethoxyaniline [ACD/IUPAC Name]
5-Chloro-2-éthoxyaniline [French] [ACD/IUPAC Name]
Benzenamine, 5-chloro-2-ethoxy- [ACD/Index Name]
(5-chloro-2-ethoxyphenyl)amine
[15793-48-3] [RN]
15793-48-3 [RN]
5-chloro-2-ethoxybenzenamine
5-chloro-2-ethoxyphenylamine
5-Chloro-2-ethoxy-phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 14404913 [DBID]
MFCD07791193 [DBID]
NSC26193 [DBID]
ZINC01628258 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 274.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.6±21.8 °C
Index of Refraction: 1.561
Molar Refractivity: 46.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.24
ACD/KOC (pH 5.5): 488.87
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.57
ACD/KOC (pH 7.4): 492.90
Polar Surface Area: 35 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 144.2±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00438  (Modified Grain method)
    Subcooled liquid VP: 0.0094 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):  665.8
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  961.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-007  atm-m3/mole
   Group Method:   2.03E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -5.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3816
   Biowin2 (Non-Linear Model)     :   0.2492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3197
   Biowin6 (MITI Non-Linear Model):   0.1490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0059
 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):  1.25 Pa (0.0094 mm Hg)
  Log Koa (Koawin est  ): 7.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-006 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.64E-005 
       Mackay model           :  0.000191 
       Octanol/air (Koa) model:  0.000843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6762 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.2
      Log Koc:  1.988 

 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 = 1.065 (BCF = 11.62)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      379.2  hours   (15.8 days)
    Half-Life from Model Lake :       4246  hours   (176.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.198           3.58         1000       
   Water     26.1            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 871 hr




                    

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