ChemSpider 2D Image | 4-(benzo[1,3]dioxol-5-ylcarbamoyl)-3,3-dimethylbutyric acid | C14H17NO5

4-(benzo[1,3]dioxol-5-ylcarbamoyl)-3,3-dimethylbutyric acid

  • Molecular FormulaC14H17NO5
  • Average mass279.289 Da
  • Monoisotopic mass279.110687 Da
  • ChemSpider ID646691

More details:






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

4-(benzo[1,3]dioxol-5-ylcarbamoyl)-3,3-dimethylbutyric acid
436088-57-2 [RN]
5-(1,3-Benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-ylamino)-3,3-dimethyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-(1,3-benzodioxol-5-ylamino)-3,3-diméthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-(1,3-benzodioxol-5-ylamino)-3,3-dimethyl-5-oxo- [ACD/Index Name]
[436088-57-2]
4-(Benzo[1,3]dioxol-5-ylcarbamoyl)-3,3-dimethyl-bu
4-(BENZO[1,3]DIOXOL-5-YLCARBAMOYL)-3,3-DIMETHYL-BUTYRIC ACID
4-(Benzo[1,3]dioxol-5-ylcarbamoyl)-3,3-dimethyl-butyricacid
More...

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

MFCD03042547 [DBID]
BAS 02973410 [DBID]
CCRIS 4693 [DBID]
EU-0075619 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-36953]
    • Safety:

      20/21/22 Novochemy [NC-36953]
      20/21/36/37/39 Novochemy [NC-36953]
      GHS07; GHS09 Novochemy [NC-36953]
      H332; H403 Novochemy [NC-36953]
      IRRITANT Matrix Scientific 008291
      P332+P313; P305+P351+P338 Novochemy [NC-36953]
      R52/53 Novochemy [NC-36953]
      Warning Novochemy [NC-36953]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 519.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 267.8±30.1 °C
Index of Refraction: 1.592
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.73
ACD/KOC (pH 5.5): 28.35
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 210.9±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-009  (Modified Grain method)
    Subcooled liquid VP: 2.06E-007 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):  8876
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7595e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -12.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0188
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8629  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.1079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8415
 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):  2.75E-005 Pa (2.06E-007 mm Hg)
  Log Koa (Koawin est  ): 12.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  1.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.798 
       Mackay model           :  0.897 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.9433 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.848 (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: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.583E+010  hours   (3.576E+009 days)
    Half-Life from Model Lake : 9.363E+011  hours   (3.901E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.04e-006       0.932        1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr




                    

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