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Search term: MF = 'C_{13}H_{19}N_{3}O_{5}S'
ChemSpider 2D Image | N-Isopropyl-N-{[(2-methoxyphenyl)carbamoyl]carbamoyl}methanesulfonamide | C13H19N3O5S

N-Isopropyl-N-{[(2-methoxyphenyl)carbamoyl]carbamoyl}methanesulfonamide

  • Molecular FormulaC13H19N3O5S
  • Average mass329.372 Da
  • Monoisotopic mass329.104553 Da
  • ChemSpider ID3170931

More details:

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

Methanesulfonamide, N-[[[[(2-methoxyphenyl)amino]carbonyl]amino]carbonyl]-N-(1-methylethyl)- [ACD/Index Name]
N-Isopropyl-N-{[(2-methoxyphenyl)carbamoyl]carbamoyl}methanesulfonamide [ACD/IUPAC Name]
N-Isopropyl-N-{[(2-méthoxyphényl)carbamoyl]carbamoyl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-Isopropyl-N-{[(2-methoxyphenyl)carbamoyl]carbamoyl}methansulfonamid [German] [ACD/IUPAC Name]
3-[(2-METHOXYPHENYL)CARBAMOYL]-1-METHYLSULFONYL-1-PROPAN-2-YLUREA
N-ISOPROPYL-N-METHANESULFONYL-1-{[(2-METHOXYPHENYL)CARBAMOYL]AMINO}FORMAMIDE
N-METHANESULFONYL-1-{[(2-METHOXYPHENYL)CARBAMOYL]AMINO}-N-(PROPAN-2-YL)FORMAMIDE

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

MLS000564885 [DBID]
SMR000152153 [DBID]
ZINC04745774 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.570
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.01
ACD/KOC (pH 5.5): 109.89
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 54.99
Polar Surface Area: 113 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 247.1±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.8E-009 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):  134
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.234E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -12.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7226
   Biowin2 (Non-Linear Model)     :   0.6410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0887
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1482
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 14.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  47.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.0784 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.77
      Log Koc:  1.739 

 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 = 0.913 (BCF = 8.182)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.768E+010  hours   (2.82E+009 days)
    Half-Life from Model Lake : 7.383E+011  hours   (3.076E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.000112        5.23         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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