ChemSpider 2D Image | ML 7 | C15H17IN2O2S

ML 7

  • Molecular FormulaC15H17IN2O2S
  • Average mass416.277 Da
  • Monoisotopic mass416.005524 Da
  • ChemSpider ID4071

More details:

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

1-[(5-Iod-1-naphthyl)sulfonyl]-1,4-diazepan [German] [ACD/IUPAC Name]
1-[(5-Iodo-1-naphthyl)sulfonyl]-1,4-diazepane [ACD/IUPAC Name]
1-[(5-Iodo-1-naphtyl)sulfonyl]-1,4-diazépane [French] [ACD/IUPAC Name]
1-[(5-iodonaphthalen-1-yl)sulfonyl]-1,4-diazepane
109376-83-2 [RN]
1H-1,4-Diazepine, hexahydro-1-[(5-iodo-1-naphthalenyl)sulfonyl]- [ACD/Index Name]
ML 7
ML-7
1-((5-iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane
1-(5-iodonaphthalen-1-yl)sulfonyl-1,4-diazepane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E2C2LB77BF [DBID]
AIDS218223 [DBID]
AIDS-218223 [DBID]
BCBcMAP01_000168 [DBID]
Bio1_000291 [DBID]
Bio1_000780 [DBID]
Bio1_001269 [DBID]
Bio2_000465 [DBID]
Bio2_000945 [DBID]
BiomolKI_000042 [DBID]
More...
  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin li ght chain kinase (EC 2.7.11.18). ChEBI CHEBI:78761
      An N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin li; ght chain kinase (EC 2.7.11.18). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78761
      An N-sulfonyldiazepane resullting from the formal condensation of 5-iodo-1-naphthylsulfonic acid with one of the nitrogens of 1,4-diazepane. It is a selective inhibitor of myosin light chain kinase (E C 2.7.11.18). ChEBI CHEBI:78761

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

Density: 1.6±0.1 g/cm3
Boiling Point: 542.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.0±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 94.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 1.36
ACD/KOC (pH 7.4): 9.81
Polar Surface Area: 58 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 254.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-010  (Modified Grain method)
    Subcooled liquid VP: 2.74E-008 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):  41.01
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.700E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -9.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0554
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1634  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7291
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1593
 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):  3.65E-006 Pa (2.74E-008 mm Hg)
  Log Koa (Koawin est  ): 12.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  1.35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3043 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.974E+004
      Log Koc:  4.599 

 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 = 1.807 (BCF = 64.06)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.478E+008  hours   (6.16E+006 days)
    Half-Life from Model Lake : 1.613E+009  hours   (6.72E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.00273         2.35         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.504           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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