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Search term: XHSQDZXAVJRBMX-DDHJBXDOBF
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Inherent Properties, Identifiers and References
ChemSpider ID: 5683
Empirical Formula: C12H12Cl2N2O4
Molecular Weight: 319.1407
Nominal Mass: 318 Da
Average Mass: 319.1407 Da
Monoisotopic Mass: 318.017412 Da
Systematic Name: (2R,3R,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)​tetrahydrofuran-3,4-diol
SMILES: Clc2cc1ncn(c1cc2Cl)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)CO
InChI: InChI=1/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(​18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
InChIKey: XHSQDZXAVJRBMX-DDHJBXDOBF
Std. InChI: InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10​(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
Std. InChIKey: XHSQDZXAVJRBMX-DDHJBXDOSA-N
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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1H-Benzim​idazole, ​5,6-dichl​oro-1-.be​ta.-D-rib​ofuranosy​l-

1H-benzim​idazole, ​5,6-dichl​oro-1-bet​a-D-ribof​uranosyl-

5,6-dichl​oro-1-(be​ta-D-ribo​furanosyl​)-1H-benz​imidazole

5,6-Dichl​oro-1-.be​ta.-D-rib​ofuranosy​lbenzimid​azole

Benzimida​zole, 5,6​-dichloro​-1-.beta.​-D-ribofu​ranosyl-

1H-Benzim​idazole, ​5,6-dichl​oro-1-bet​a-D-ribof​uranosyl-​ (9CI)

4-23-00-0​1097 (Bei​lstein Ha​ndbook Re​ference) [Beilstein]

5,6-Dichl​oro-1-bet​a-D-ribof​uranosylb​enzimidaz​ole

5,6-Dichl​orobenzim​idazole 1​-beta-D-r​ibofurano​side

5,6-Dichl​orobenzim​idazole r​iboside

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: 1.76 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.75 ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 5.5): 12.68 ACD/BCF (pH 7.4): 12.69
ACD/KOC (pH 5.5): 214.39 ACD/KOC (pH 7.4): 214.54
#H bond acceptors: 6 #H bond donors: 3
#Freely Rotating Bonds: 5 Polar Surface Area: 54.74 Å2
Index of Refraction: 1.749 Molar Refractivity: 70.35 cm3
Molar Volume: 172.7 cm3 Polarizability: 27.89 10-24cm3
Surface Tension: 70.7 dyne/cm Density: 1.84 g/cm3
Flash Point: 320.4 °C Enthalpy of Vaporization: 94.75 kJ/mol
Boiling Point: 606.2 °C at 760 mmHg Vapour Pressure: 1.51E-15 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-014  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  239.6
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.170E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -13.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3596
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4352  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3838
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0701
 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):  5.11E-010 Pa (3.83E-012 mm Hg)
  Log Koa (Koawin est  ): 15.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E+003 
       Octanol/air (Koa) model:  1.4E+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 =  45.7579 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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 = 0.090 (BCF = 1.23)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.279E+012  hours   (1.366E+011 days)
    Half-Life from Model Lake : 3.577E+013  hours   (1.49E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.00109         5.61         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.35e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 1, 0, 0, 3, 0, 0, 3, 6, 0, 2, 6, 0, 9, 0, 0, 0, 0, 6, 0, 0
CategoryTargetPDB CodeLASSO Score
KinasesHSP90, human heat shock protein 901uy60.81
Other EnzymesGPB, glycogen phosphorylase1a8i0.11
KinasesTK, thymidine kinase1kim0.07
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.06
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.04
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.02
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.02
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
MetalloenzymesADA, adenosine deaminase1stw0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Other EnzymesNA, neuraminidase1a4g0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
Serine ProteasesThrombin1ba80.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
Serine ProteasesFXa, factor Xa1f0r0.00