Found 1622 results

Search term: MF = 'C_{18}H_{17}Cl_{2}NO_{4}'
ChemSpider 2D Image | MFCD01182863 | C18H17Cl2NO4

MFCD01182863

  • Molecular FormulaC18H17Cl2NO4
  • Average mass382.238 Da
  • Monoisotopic mass381.053467 Da
  • ChemSpider ID1281587

More details:

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

4-[(3,6-Dichloro-2-méthoxybenzoyl)amino]benzoate de propyle [French] [ACD/IUPAC Name]
4-[[(3,6-dichloro-2-methoxyphenyl)-oxomethyl]amino]benzoic acid propyl ester
Benzoic acid, 4-[(3,6-dichloro-2-methoxybenzoyl)amino]-, propyl ester [ACD/Index Name]
MFCD01182863
PROPYL 4-((3,6-DICHLORO-2-METHOXYBENZOYL)AMINO)BENZOATE
Propyl 4-[(3,6-dichloro-2-methoxybenzoyl)amino]benzoate [ACD/IUPAC Name]
Propyl-4-[(3,6-dichlor-2-methoxybenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
301680-55-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
propyl 4-(3,6-dichloro-2-methoxybenzamido)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000571944 [DBID]
SMR000193962 [DBID]
ZINC01787723 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 458.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.8±28.7 °C
Index of Refraction: 1.601
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4515.50
ACD/KOC (pH 5.5): 14375.79
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4515.32
ACD/KOC (pH 7.4): 14375.18
Polar Surface Area: 65 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 287.1±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-008 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):  0.1214
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.847E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -10.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7170
   Biowin2 (Non-Linear Model)     :   0.9288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9691  (months      )
   Biowin4 (Primary Survey Model) :   3.4771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4019
   Biowin6 (MITI Non-Linear Model):   0.0645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8662
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 16.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  2.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0239 E-12 cm3/molecule-sec
      Half-Life =     0.890 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1150
      Log Koc:  3.061 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.717E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.052  days   
  Kb Half-Life at pH 7:       4.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.368 (BCF = 2331)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.538E+009  hours   (1.058E+008 days)
    Half-Life from Model Lake : 2.769E+010  hours   (1.154E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.00015         21.4         1000       
   Water     4.99            1.44e+003    1000       
   Soil      67.4            2.88e+003    1000       
   Sediment  27.6            1.3e+004     0          
     Persistence Time: 3.9e+003 hr

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