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ChemSpider 2D Image | N-Acetyl-N-(1-{acetyl[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]amino}-2-propanyl)acetamide | C23H30N4O5S

N-Acetyl-N-(1-{acetyl[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]amino}-2-propanyl)acetamide

  • Molecular FormulaC23H30N4O5S
  • Average mass474.573 Da
  • Monoisotopic mass474.193695 Da
  • ChemSpider ID2300186

More details:

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

Acetamide, N-acetyl-N-[2-[acetyl[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]amino]-1-methylethyl]- [ACD/Index Name]
N-Acetyl-N-(1-{acetyl[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]amino}-2-propanyl)acetamid [German] [ACD/IUPAC Name]
N-Acetyl-N-(1-{acetyl[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]amino}-2-propanyl)acetamide [ACD/IUPAC Name]
N-Acétyl-N-(1-{acétyl[2-(diacétylamino)-3-(4-isothiocyanatophényl)propyl]amino}-2-propanyl)acétamide [French] [ACD/IUPAC Name]
141849-44-7 [RN]
1B4M-Dtpa
2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid
2-(p-Scn-Bz)-6-methyl-dtpa
Mx-Dtpa
N-[2-(Diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 679.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.6±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 131.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.21
ACD/KOC (pH 5.5): 481.04
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.21
ACD/KOC (pH 7.4): 481.04
Polar Surface Area: 140 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 401.0±7.0 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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-017  (Modified Grain method)
    Subcooled liquid VP: 1.16E-013 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):  265.4
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  348.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.802E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -21.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7864
   Biowin2 (Non-Linear Model)     :   0.3865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0214  (months      )
   Biowin4 (Primary Survey Model) :   3.2999  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5960
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9925
 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):  1.55E-011 Pa (1.16E-013 mm Hg)
  Log Koa (Koawin est  ): 22.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+005 
       Octanol/air (Koa) model:  8.11E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3784 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 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    :  3.827E+005
      Log Koc:  5.583 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.514E+020  hours   (1.464E+019 days)
    Half-Life from Model Lake : 3.833E+021  hours   (1.597E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.39e-010       3.08         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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