ChemSpider 2D Image | N-(3-Carbazol-9-yl-2-hydroxy-propyl)-N-furan-2-ylmethyl-methanesulfonamide | C21H22N2O4S

N-(3-Carbazol-9-yl-2-hydroxy-propyl)-N-furan-2-ylmethyl-methanesulfonamide

  • Molecular FormulaC21H22N2O4S
  • Average mass398.475 Da
  • Monoisotopic mass398.130035 Da
  • ChemSpider ID2162737

More details:






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

Methanesulfonamide, N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(2-furanylmethyl)- [ACD/Index Name]
N-(3-Carbazol-9-yl-2-hydroxy-propyl)-N-furan-2-ylmethyl-methanesulfonamide
N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-(2-furylmethyl)methanesulfonamide [ACD/IUPAC Name]
N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-(2-furylméthyl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-[3-(9H-Carbazol-9-yl)-2-hydroxypropyl]-N-(2-furylmethyl)methansulfonamid [German] [ACD/IUPAC Name]
(3-carbazol-9-yl-2-hydroxypropyl)(2-furylmethyl)(methylsulfonyl)amine
[309928-48-1]
309928-48-1 [RN]
AC1MF41V
c21h22n2o4s
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01889680 [DBID]
BIM-0006034.P001 [DBID]
CBMicro_005790 [DBID]
CCRIS 4693 [DBID]
ChemDiv2_003790 [DBID]
EU-0005302 [DBID]
KL 001 [DBID]
MLS000110334 [DBID]
SMR000106264 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Biology Tocris Bioscience 4685
      Cryptochrome protein (CRY) stabilizer; blocks proteasome-mediated degradation of CRY1 and CRY2. Lengthens circadian period in mouse NIH-3T3 fibroblasts without altering casein kinase activity. Repress es glucagon-induced hepatic gluconeogenesis through the induction of Pck1 and G6pc expression. Tocris Bioscience 4685
      Cryptochrome protein (CRY) stabilizer; blocks proteasome-mediated degradation of CRY1 and CRY2. Lengthens circadian period in mouse NIH-3T3 fibroblasts without altering casein kinase activity. Represses glucagon-induced hepatic gluconeogenesis through the induction of Pck1 and G6pc expression. Tocris Bioscience 4685
      Cryptochrome protein stabilizer; lengthens circadian period Tocris Bioscience 4685
      Other Transcription Factors Tocris Bioscience 4685
      Signal Transduction Tocris Bioscience 4685
      Transcription Factors Tocris Bioscience 4685

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.4±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 108.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 587.65
ACD/KOC (pH 5.5): 3339.92
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 587.65
ACD/KOC (pH 7.4): 3339.92
Polar Surface Area: 84 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 301.2±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-014  (Modified Grain method)
    Subcooled liquid VP: 5.5E-012 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):  0.5148
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.984E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -12.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5113
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2238  (months      )
   Biowin4 (Primary Survey Model) :   3.1143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3138
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3565
 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):  7.33E-010 Pa (5.5E-012 mm Hg)
  Log Koa (Koawin est  ): 15.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E+003 
       Octanol/air (Koa) model:  1.5E+003 
   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 = 241.5276 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.572E+004
      Log Koc:  4.196 

 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 = 1.061 (BCF = 11.5)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.168E+011  hours   (9.035E+009 days)
    Half-Life from Model Lake : 2.365E+012  hours   (9.856E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00556         1.06         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.38            1.3e+004     0          
     Persistence Time: 2.41e+003 hr




                    

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