ChemSpider 2D Image | Arsenamide | C11H12AsNO5S2

Arsenamide

  • Molecular FormulaC11H12AsNO5S2
  • Average mass377.268 Da
  • Monoisotopic mass376.937286 Da
  • ChemSpider ID10296

More details:



Featured data source



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

[[(p-Carbamoylphenyl)arsylene]dithio]diacetic acid
2,2'-[[[4-(Aminocarbonyl)phenyl]arsinidene]bis(thio)]bisacetic acid
2,2'-{[(4-carbamoylphenyl)arsanediyl]disulfanediyl}diacetic acid
2,2'-{[(4-Carbamoylphenyl)arsindiyl]disulfandiyl}diessigsäure [German] [ACD/IUPAC Name]
2,2'-{[(4-Carbamoylphenyl)arsinediyl]disulfanediyl}diacetic acid [ACD/IUPAC Name]
4-Carbamylphenyl Bis[carboxymethylthio]arsenite
531-72-6 [RN]
Acetic acid, 2,2'-(((4-(aminocarbonyl)phenyl)arsinidene)bis(thio))bis-
Acetic acid, 2,2'-[[[4-(aminocarbonyl)phenyl]arsinidene]bis(thio)]bis- [ACD/Index Name]
Acide 2,2'-{[(4-carbamoylphényl)arsinediyl]disulfanediyl}diacétique [French] [ACD/IUPAC Name]
More...

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

BRN 3438926 [DBID]

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

Density:
Boiling Point: 615.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 326.1±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 168 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-013  (Modified Grain method)
    Subcooled liquid VP: 7.65E-011 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):  1.387e+004
       log Kow used: -0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45834 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.587E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9235
   Biowin2 (Non-Linear Model)     :   0.8360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0405  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2800  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2104
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3120
 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):  1.02E-008 Pa (7.65E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  294 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7453 E-12 cm3/molecule-sec
      Half-Life =     0.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.3
      Log Koc:  2.669 

 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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.499E+014  hours   (6.245E+012 days)
    Half-Life from Model Lake : 1.635E+015  hours   (6.813E+013 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       3.67e-006       16.3         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form