ChemSpider 2D Image | MBP | C12H14O4

MBP

  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID8257

More details:






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

1,2-Benzenedicarboxylic acid, monobutyl ester [ACD/Index Name]
2-(Butoxycarbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-(Butoxycarbonyl)benzoic acid [ACD/IUPAC Name]
205-036-2 [EINECS]
226-554-5 [EINECS]
5423-38-1 [RN]
Acide 2-(butoxycarbonyl)benzoïque [French] [ACD/IUPAC Name]
MBP
MFCD00043498
mono-butyl phthalate
More...

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

2051402 [DBID]
ZI46LWZ45G [DBID]
AI3-01768 [DBID]
BRN 2051402 [DBID]
NSC 8479 [DBID]
NSC231385 [DBID]
NSC407993 [DBID]
NSC8479 [DBID]
UNII:ZI46LWZ45G [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 363.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 138.2±16.7 °C
Index of Refraction: 1.534
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.98
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 189.4±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-005  (Modified Grain method)
    MP  (exp database):  73.5 deg C
    Subcooled liquid VP: 0.000111 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):  125.7
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  450.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-009  atm-m3/mole
   Group Method:   4.15E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.003E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -7.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1012
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2345  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0329  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9532
   Biowin6 (MITI Non-Linear Model):   0.9421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5725
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 10.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.00255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2592 E-12 cm3/molecule-sec
      Half-Life =     2.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.49
      Log Koc:  1.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.103E+006  hours   (8.763E+004 days)
    Half-Life from Model Lake : 2.294E+007  hours   (9.56E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00736         48.8         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.216           3.24e+003    0          
     Persistence Time: 768 hr




                    

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