ChemSpider 2D Image | 3-(Dichloroamino)-3-methylbutanoic acid | C5H9Cl2NO2

3-(Dichloroamino)-3-methylbutanoic acid

  • Molecular FormulaC5H9Cl2NO2
  • Average mass186.036 Da
  • Monoisotopic mass185.001038 Da
  • ChemSpider ID49514

More details:

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

3-(Dichloramino)-3-methylbutansäure [German] [ACD/IUPAC Name]
3-(Dichloroamino)-3-methylbutanoic acid [ACD/IUPAC Name]
Acide 3-(dichloroamino)-3-méthylbutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 3-(dichloroamino)-3-methyl- [ACD/Index Name]
3-(DICHLOROAMINO)-3-METHYL-BUTANOIC ACID
82224-85-9 [RN]
BUTANOIC ACID 3-(DICHLOROAMINO)-3-METHYL-

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

Irx 1767 [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: 275.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.6±6.0 kJ/mol
Flash Point: 120.4±22.6 °C
Index of Refraction: 1.503
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 16.43
ACD/LogD (pH 7.4): -0.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 135.8±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.019  (Modified Grain method)
    Subcooled liquid VP: 0.0352 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):  3.03e+005
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -5.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5477
   Biowin2 (Non-Linear Model)     :   0.3289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9405  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8115  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4577
   Biowin6 (MITI Non-Linear Model):   0.3009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5555
 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):  4.69 Pa (0.0352 mm Hg)
  Log Koa (Koawin est  ): 5.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-007 
       Octanol/air (Koa) model:  4.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.31E-005 
       Mackay model           :  5.11E-005 
       Octanol/air (Koa) model:  3.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7162 E-12 cm3/molecule-sec
      Half-Life =     6.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.65
      Log Koc:  1.066 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.643E+004  hours   (684.7 days)
    Half-Life from Model Lake : 1.794E+005  hours   (7474 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       0.999           150          1000       
   Water     39.9            360          1000       
   Soil      59              720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 531 hr

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