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Search term: MF = 'C_{14}H_{19}ClO_{2}'
ChemSpider 2D Image | 2-Chloro-4-(2-methyl-2-propanyl)phenyl butyrate | C14H19ClO2

2-Chloro-4-(2-methyl-2-propanyl)phenyl butyrate

  • Molecular FormulaC14H19ClO2
  • Average mass254.753 Da
  • Monoisotopic mass254.107361 Da
  • ChemSpider ID307129

More details:

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

2-Chlor-4-(2-methyl-2-propanyl)phenylbutyrat [German] [ACD/IUPAC Name]
2-Chloro-4-(2-methyl-2-propanyl)phenyl butyrate [ACD/IUPAC Name]
Butanoic acid, 2-chloro-4-(1,1-dimethylethyl)phenyl ester [ACD/Index Name]
Butyrate de 2-chloro-4-(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
(4-tert-butyl-2-chlorophenyl) butanoate
(4-tert-butyl-2-chlorophenyl)butanoate
4-TERT-BUTYL-2-CHLOROPHENYL BUTANOATE
7476-87-1 [RN]
BUTANOICACID, 2-CHLORO-4-(1,1-DIMETHYLETHYL)PHENYL ESTER

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

NSC404407 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 312.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 144.8±21.4 °C
Index of Refraction: 1.499
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 4005.52
ACD/KOC (pH 5.5): 13194.02
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 4005.52
ACD/KOC (pH 7.4): 13194.02
Polar Surface Area: 26 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 238.7±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000331  (Modified Grain method)
    Subcooled liquid VP: 0.00121 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):  0.933
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -2.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4341
   Biowin2 (Non-Linear Model)     :   0.4334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4969
   Biowin6 (MITI Non-Linear Model):   0.2879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2812
 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):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 7.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  3.7E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.000296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3937 E-12 cm3/molecule-sec
      Half-Life =     2.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3048
      Log Koc:  3.484 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.397E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.242  days   
  Kb Half-Life at pH 7:     182.424  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.247 (BCF = 1766)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000219 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.896  hours
    Half-Life from Model Lake :      198.2  hours   (8.256 days)

 Removal In Wastewater Treatment:
    Total removal:              81.92  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.86  percent
    Total to Air:                1.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            58.4         1000       
   Water     8.12            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  24.5            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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