ChemSpider 2D Image | N-Acetyl-S-(1,1-dibromo-2,2-difluoroethyl)-L-cysteine | C7H9Br2F2NO3S

N-Acetyl-S-(1,1-dibromo-2,2-difluoroethyl)-L-cysteine

  • Molecular FormulaC7H9Br2F2NO3S
  • Average mass385.021 Da
  • Monoisotopic mass382.863770 Da
  • ChemSpider ID143899

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Cysteine, N-acetyl-S-(1,1-dibromo-2,2-difluoroethyl)- [ACD/Index Name]
N-Acetyl-S-(1,1-dibrom-2,2-difluorethyl)-L-cystein [German] [ACD/IUPAC Name]
N-Acetyl-S-(1,1-dibromo-2,2-difluoroethyl)-L-cysteine [ACD/IUPAC Name]
N-Acétyl-S-(1,1-dibromo-2,2-difluoroéthyl)-L-cystéine [French] [ACD/IUPAC Name]
(2R)-3-[(1,1-DIBROMO-2,2-DIFLUOROETHYL)SULFANYL]-2-ACETAMIDOPROPANOIC ACID
119018-03-0 [RN]
Dbdfe-nac
L-Cysteine,N-acetyl-S-(1,1-dibromo-2,2-difluoroethyl)-
N-Acetyl-S-(1,1-dibromo-2,2-difluoroethyl)-1-cysteine

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

Density: 2.0±0.1 g/cm3
Boiling Point: 442.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±6.0 kJ/mol
Flash Point: 221.3±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 196.7±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-006 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):  50.84
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24472 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 :   3.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.501E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -12.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5708
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8006  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1189
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4536
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 15.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6246 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.76
      Log Koc:  1.746 

 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: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.191E+011  hours   (1.33E+010 days)
    Half-Life from Model Lake : 3.481E+012  hours   (1.451E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       6.45e-008       13.8         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0982          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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