ChemSpider 2D Image | spiromustine | C14H23Cl2N3O2

spiromustine

  • Molecular FormulaC14H23Cl2N3O2
  • Average mass336.257 Da
  • Monoisotopic mass335.116730 Da
  • ChemSpider ID38262

More details:

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

1,3-Diazaspiro[4.5]decane-2,4-dione, 3-[2-[bis(2-chloroethyl)amino]ethyl]- [ACD/Index Name]
3-{2-[Bis(2-chlorethyl)amino]ethyl}-1,3-diazaspiro[4.5]decan-2,4-dion [German] [ACD/IUPAC Name]
3-{2-[Bis(2-chloroethyl)amino]ethyl}-1,3-diazaspiro[4.5]decane-2,4-dione [ACD/IUPAC Name]
3-{2-[Bis(2-chloroéthyl)amino]éthyl}-1,3-diazaspiro[4.5]décane-2,4-dione [French] [ACD/IUPAC Name]
56605-16-4 [RN]
espiromustina [Spanish] [INN]
J3HB83X76Z
NCI172112
spiromustine [INN] [USAN]
spiromustinum [Latin] [INN]
More...

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

5188 [DBID]
AIDS127604 [DBID]
AIDS-127604 [DBID]
BRN 0757144 [DBID]
NCI60_001387 [DBID]
NSC 172112 [DBID]
NSC172112 [DBID]
NSC-172112 [DBID]
NSC268497 [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: 1.560
Molar Refractivity: 84.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 6.70
ACD/KOC (pH 5.5): 110.84
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.50
ACD/KOC (pH 7.4): 223.39
Polar Surface Area: 53 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 260.0±5.0 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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-011  (Modified Grain method)
    Subcooled liquid VP: 8.84E-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):  56.29
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.479E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -10.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0245
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6428  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7199  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0918
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0464
 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):  1.18E-006 Pa (8.84E-009 mm Hg)
  Log Koa (Koawin est  ): 12.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  2.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7213 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4501
      Log Koc:  3.653 

 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 = 1.215 (BCF = 16.42)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.19E+009  hours   (4.959E+007 days)
    Half-Life from Model Lake : 1.298E+010  hours   (5.41E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.000387        6.81         1000       
   Water     12.4            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 4.65e+003 hr

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