ChemSpider 2D Image | 4-Amino-5-chloro-2-ethoxybenzoic acid | C9H10ClNO3

4-Amino-5-chloro-2-ethoxybenzoic acid

  • Molecular FormulaC9H10ClNO3
  • Average mass215.634 Da
  • Monoisotopic mass215.034927 Da
  • ChemSpider ID8712049

More details:

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

108282-38-8 [RN]
4-Amino-5-chlor-2-ethoxybenzoesäure [German] [ACD/IUPAC Name]
4-Amino-5-chloro-2-ethoxybenzoic acid [ACD/IUPAC Name]
Acide 4-amino-5-chloro-2-éthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-amino-5-chloro-2-ethoxy- [ACD/Index Name]
MFCD03840527 [MDL number]
[108282-38-8] [RN]
'108282-38-8 [EINECS]
108-44-1 [RN]
1346600-23-4 [RN]
More...

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

CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 377.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 182.2±27.9 °C
Index of Refraction: 1.600
Molar Refractivity: 53.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 32.87
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 156.7±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-006  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  990.5
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1096.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-012  atm-m3/mole
   Group Method:   1.73E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -10.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5375
   Biowin2 (Non-Linear Model)     :   0.6670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4108  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5576
   Biowin6 (MITI Non-Linear Model):   0.3344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3551
 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):  0.00755 Pa (5.66E-005 mm Hg)
  Log Koa (Koawin est  ): 11.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000398 
       Octanol/air (Koa) model:  0.182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0142 
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0387 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.97E+007  hours   (2.071E+006 days)
    Half-Life from Model Lake : 5.422E+008  hours   (2.259E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000179        1.9          1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement