ChemSpider 2D Image | Dbnpa | C3H2Br2N2O

Dbnpa

  • Molecular FormulaC3H2Br2N2O
  • Average mass241.869 Da
  • Monoisotopic mass239.853378 Da
  • ChemSpider ID23422

More details:

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

10222-01-2 [RN]
2,2-Dibrom-2-cyanacetamid [German] [ACD/IUPAC Name]
2,2-Dibromo-2-carbamoylacetonitrile
2,2-Dibromo-2-cyanoacetamide [ACD/IUPAC Name]
2,2-Dibromo-2-cyanoacétamide [French] [ACD/IUPAC Name]
2,2-Dibromo-3-nitrilopropionamide
233-539-7 [EINECS]
3-02-00-01641 [Beilstein]
3-02-00-01641 (Beilstein Handbook Reference) [Beilstein]
AB5956000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

540978_ALDRICH [DBID]
7N51QGL6MJ [DBID]
BRN 1761192 [DBID]
Caswell No. 287AA [DBID]
CCRIS 4693 [DBID]
EPA Pesticide Chemical Code 101801 [DBID]
HSDB 6982 [DBID]
NCIOpen2_006184 [DBID]
NSC 98283 [DBID]
NSC98283 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.5±0.1 g/cm3
Boiling Point: 221.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 87.8±27.3 °C
Index of Refraction: 1.625
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.56
ACD/KOC (pH 5.5): 103.06
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.56
ACD/KOC (pH 7.4): 103.06
Polar Surface Area: 67 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 78.1±3.0 dyne/cm
Molar Volume: 98.6±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) =  1.01
    Log Kow (Exper. database match) =  0.82
       Exper. Ref:  USEPA RED, Case# 3056

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-005  (Modified Grain method)
    MP  (exp database):  124.5 deg C
    VP  (exp database):  9.00E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00868 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2841
       log Kow used: 0.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3939e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (exp database)
  Log Kaw used:  -11.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8733
   Biowin2 (Non-Linear Model)     :   0.0241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4520
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6521
 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):  1.16 Pa (0.00868 mm Hg)
  Log Koa (Koawin est  ): 12.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-006 
       Octanol/air (Koa) model:  0.644 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.36E-005 
       Mackay model           :  0.000207 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0000 E-12 cm3/molecule-sec
      Half-Life =     5.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.978
      Log Koc:  0.953 

 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: 0.82 (expkow database)

 Volatilization from Water:
    Henry LC:  6.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.478E+010  hours   (6.159E+008 days)
    Half-Life from Model Lake : 1.613E+011  hours   (6.719E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.21e-007       128          1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0867          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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