ChemSpider 2D Image | Cyclobutane-1,1-dicarboxamide | C6H10N2O2

Cyclobutane-1,1-dicarboxamide

  • Molecular FormulaC6H10N2O2
  • Average mass142.156 Da
  • Monoisotopic mass142.074234 Da
  • ChemSpider ID253578

More details:

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

1,1-Cyclobutandicarboxamid [German] [ACD/IUPAC Name]
1,1-Cyclobutanedicarboxamide [ACD/Index Name]
1,1-Cyclobutanedicarboxamide [French] [ACD/IUPAC Name]
1866472 [Beilstein]
33582-68-2 [RN]
Cyclobutane-1,1-dicarboxamide [ACD/IUPAC Name]
L4TJ AVZ AVZ [WLN]
BR-44253
MFCD00462212 [MDL number]
NSC 147623

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

596434_ALDRICH [DBID]
BAS 00231883 [DBID]
CCRIS 4693 [DBID]
NSC147623 [DBID]
ZINC00369056 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 473.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.9±20.4 °C
Index of Refraction: 1.564
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.14
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.29
ACD/LogD (pH 7.4): -1.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.29
Polar Surface Area: 86 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 69.5±3.0 dyne/cm
Molar Volume: 106.3±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-006  (Modified Grain method)
    Subcooled liquid VP: 4.76E-005 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):  2.508e+004
       log Kow used: -0.93 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -9.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9162
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6693
   Biowin6 (MITI Non-Linear Model):   0.7862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9939
 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):  0.00635 Pa (4.76E-005 mm Hg)
  Log Koa (Koawin est  ): 9.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000473 
       Octanol/air (Koa) model:  0.000254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.0199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9047 E-12 cm3/molecule-sec
      Half-Life =     1.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.78
      Log Koc:  1.444 

 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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.511E+008  hours   (1.046E+007 days)
    Half-Life from Model Lake : 2.739E+009  hours   (1.141E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.98e-005       37.2         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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