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Search term: MF = 'C_{20}H_{20}BrNO_{3}'
ChemSpider 2D Image | Cyclohexyl 4-[(4-bromobenzoyl)amino]benzoate | C20H20BrNO3

Cyclohexyl 4-[(4-bromobenzoyl)amino]benzoate

  • Molecular FormulaC20H20BrNO3
  • Average mass402.282 Da
  • Monoisotopic mass401.062653 Da
  • ChemSpider ID854267

More details:

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

4-[(4-Bromobenzoyl)amino]benzoate de cyclohexyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-bromobenzoyl)amino]-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl 4-[(4-bromobenzoyl)amino]benzoate [ACD/IUPAC Name]
Cyclohexyl-4-[(4-brombenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(4-Bromo-benzoylamino)-benzoic acid cyclohexyl ester
cyclohexyl 4-(4-bromobenzamido)benzoate
cyclohexyl 4-[(4-bromophenyl)carbonylamino]benzoate
cyclohexyl 4-{[(4-bromophenyl)carbonyl]amino}benzoate

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

BAS 00800968 [DBID]
EU-0069697 [DBID]
ZINC00633195 [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: 457.8±30.0 °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: 230.7±24.6 °C
Index of Refraction: 1.623
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5423.67
ACD/KOC (pH 5.5): 16390.78
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5423.64
ACD/KOC (pH 7.4): 16390.67
Polar Surface Area: 55 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 282.9±5.0 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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-011  (Modified Grain method)
    Subcooled liquid VP: 7.7E-009 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):  0.01866
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -9.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8300
   Biowin2 (Non-Linear Model)     :   0.9160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3293
   Biowin6 (MITI Non-Linear Model):   0.0963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8840
 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):  1.03E-006 Pa (7.7E-009 mm Hg)
  Log Koa (Koawin est  ): 15.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92 
       Octanol/air (Koa) model:  1.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1990 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6009
      Log Koc:  3.779 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.386E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.584  years  
  Kb Half-Life at pH 7:      15.841  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.989 (BCF = 9757)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+008  hours   (8.584E+006 days)
    Half-Life from Model Lake : 2.247E+009  hours   (9.365E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.00368         10.6         1000       
   Water     3.01            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  49.9            8.1e+003     0          
     Persistence Time: 3.45e+003 hr

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