ChemSpider 2D Image | NEPTAZANE | C5H8N4O3S2

NEPTAZANE

  • Molecular FormulaC5H8N4O3S2
  • Average mass236.272 Da
  • Monoisotopic mass236.003784 Da
  • ChemSpider ID3958
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-methazolamide
1164547-86-7 [RN]
209-066-7 [EINECS]
4-27-00-08221 [Beilstein]
4-27-00-08221 (Beilstein Handbook Reference) [Beilstein]
554-57-4 [RN]
5-Acetylamino-4-methyl-D2-1,3,4-thiadiazoline-2-sulfonamide
Acetamide, N-[(2Z)-5-(aminosulfonyl)-3-methyl-1,3,4-thiadiazol-2(3H)-ylidene]- [ACD/Index Name]
DA43GW06P1
metazolamida [Spanish] [INN]
More...

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

BRN 0232387 [DBID]
C07764 [DBID]
D00655 [DBID]
DivK1c_000582 [DBID]
HSDB 3269 [DBID]
KBio1_000582 [DBID]
KBio2_002095 [DBID]
KBio2_004663 [DBID]
KBio2_007231 [DBID]
KBio3_003013 [DBID]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 402.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 196.9±24.0 °C
Index of Refraction: 1.737
Molar Refractivity: 53.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 34.90
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.16
Polar Surface Area: 139 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 80.0±7.0 dyne/cm
Molar Volume: 131.9±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) =  0.33
    Log Kow (Exper. database match) =  0.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-008  (Modified Grain method)
    MP  (exp database):  213.5 deg C
    Subcooled liquid VP: 7.24E-006 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):  1068
       log Kow used: 0.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3500 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  3500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.078E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (exp database)
  Log Kaw used:  -13.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6351
   Biowin2 (Non-Linear Model)     :   0.4143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0101
   Biowin6 (MITI Non-Linear Model):   0.0140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  0.000965 Pa (7.24E-006 mm Hg)
  Log Koa (Koawin est  ): 13.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00311 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0668 E-12 cm3/molecule-sec
      Half-Life =     3.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  671.1
      Log Koc:  2.827 

 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: 0.13 (expkow database)

 Volatilization from Water:
    Henry LC:  4.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.045E+012  hours   (8.522E+010 days)
    Half-Life from Model Lake : 2.231E+013  hours   (9.297E+011 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       9.12e-009       83.7         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr




                    

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